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Home> Encyclopedia > Hot Product Listed 6   > 6-Azabicyclo[3.2.1]oct-3-en-7-one
124501-79-7 structure

6-Azabicyclo[3.2.1]oct-3-en-7-one

Iupac Name:(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CAS No.:124501-79-7
Molecular Weight:1182.3
Molecular Formula:C11H10N2O2 (isomer)
Names and Identifiers
Synonyms

6-azabicyclo[3.2.1]oct-3-en-7-one (9ci) 6-Azabicyclo[3.2.1]oct-3-en-7-one(9CI) 6-Azabicyclo[3.2.1]oct-3-en-7-one,(?à)- ACMC-1C6V6 AKOS030558098 CTK0H2732 DTXSID20666965 HE264155 SCHEMBL2079327

Inchi
InChI=1S/C54H79N13O17/c1-26(2)42(52(82)58-24-40(72)60-37(25-68)50(80)61-34(18-19-41(73)74)48(78)59-28(5)46(76)62-35(45(57)75)22-30-11-8-7-9-12-30)64-49(79)36(23-39(56)71)63-53(83)44(29(6)69)66-51(81)38-13-10-20-67(38)54(84)43(27(3)4)65-47(77)33(55)21-31-14-16-32(70)17-15-31/h7-9,11-12,14-17,26-29,33-38,42-44,68-70H,10,13,18-25,55H2,1-6H3,(H2,56,71)(H2,57,75)(H,58,82)(H,59,78)(H,60,72)(H,61,80)(H,62,76)(H,63,83)(H,64,79)(H,65,77)(H,66,81)(H,73,74)/t28-,29+,33-,34-,35-,36-,37-,38-,42-,43-,44-/m0/s1
InChkey
WDONAUJIIUPGFZ-PJYWNUNCSA-N
Canonical Smiles
CC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)N
Properties
Boiling Point
322.691°C at 760 mmHg
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:1182.3g/mol
  • Molecular Formula:C11H10N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:1181.572
  • Monoisotopic Mass:1181.572
  • Complexity:2330
  • Rotatable Bond Count:33
  • Hydrogen Bond Donor Count:16
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:492A^2
  • Heavy Atom Count:84
  • Defined Atom Stereocenter Count:11
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//gAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQCAAADTzhmAYyDoPAAgCI AiHSGAACAAAgIAAIiIGOCIgKdj6C0TOUcAAm9hGYmAe936KOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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  • Fax:1-408-733-7603 888-670-0070
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