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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

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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: C_₇H_₉NOS
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.Computational chemical data

4.Recommended Suppliers