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benzyl 3-(2-hydroxyethyl)piperidine-1-carboxylate structure
benzyl 3-(2-hydroxyethyl)piperidine-1-carboxylate structure

benzyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Iupac Name:tert-butyl N-[[(3R)-piperidin-3-yl]methyl]carbamate;hydrochloride
CAS No.: 1217778-64-7
Molecular Weight:250.767
Modify Date.: 2021-08-10 18:42
1. Names and Identifiers
1.1 Name
benzyl 3-(2-hydroxyethyl)piperidine-1-carboxylate
1.2 Synonyms

1-CBZ-2-(2-HYDROXY-ETHYL)-PIPERIDINE Phenylmethyl 3-(2-hydroxyethyl)-1-piperidinecarboxylate

1.3 CAS No.
1217778-64-7
1.4 CID
45072463
1.5 Molecular Formula
C7H9NOS (isomer)
1.6 Inchi
InChI=1S/C11H22N2O2.ClH/c1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9;/h9,12H,4-8H2,1-3H3,(H,13,14);1H/t9-;/m1./s1
1.7 InChkey
BIBCIACSFRCABS-SBSPUUFOSA-N
1.8 Canonical Smiles
CC(C)(C)OC(=O)NCC1CCCNC1.Cl
1.9 Isomers Smiles
CC(C)(C)OC(=O)NC[C@@H]1CCCNC1.Cl
2. Properties
3.1 Density
1.1±0.1 g/cm3
3. Computational chemical data
  • Molecular Weight: 250.767g/mol
  • Molecular Formula: C7H9NOS
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 250.1448057
  • Monoisotopic Mass: 250.1448057
  • Complexity: 211
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 50.4
  • Heavy Atom Count: 16
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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