1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-amino-3-phenylpropyl] carbamate;hydrochloride

2.1.2 InChI

InChI=1S/C10H14N2O2.ClH/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H2,12,13);1H/t9-;/m0./s1

2.1.3 InChI Key

KAOVAAHCFNYXNJ-FVGYRXGTSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(COC(=O)N)N.Cl

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](COC(=O)N)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl8426383

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₅ClN₂O₂
Molecular Weight	230.69 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	230.0822054 g/mol
Monoisotopic Mass	230.0822054 g/mol
Topological Polar Surface Area	78.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

KAOVAAHCFNYXNJ-FVGYRXGTSA-N