1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] carbamate

2.1.2 InChI

InChI=1S/C10H12ClNO3/c1-6(15-10(12)14)9(13)7-4-2-3-5-8(7)11/h2-6,9,13H,1H3,(H2,12,14)/t6-,9+/m0/s1

2.1.3 InChI Key

TZOWVYPYWJLZTK-IMTBSYHQSA-N

2.1.4 Canonical SMILES

CC(C(C1=CC=CC=C1Cl)O)OC(=O)N

2.1.5 Isomeric SMILES

C[C@@H]([C@H](C1=CC=CC=C1Cl)O)OC(=O)N

2.2 Other Identifiers

2.2.1 UNII

D7NM51C3GU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Jbpos0101

2. D7nm51c3gu

3. 1-(2-chlorophenyl)-1-(s)-hydroxy-2-(s)-carbamoyloxy-propane

4. 1353949-71-9

5. Unii-d7nm51c3gu

6. Schembl3437156

7. Chembl4594413

8. 1,2-propanediol, 1-(2-chlorophenyl)-, 2-carbamate, (1s,2s)-

2.4 Create Date

2012-08-13

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂ClNO₃
Molecular Weight	229.66 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	229.0505709 g/mol
Monoisotopic Mass	229.0505709 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	225
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

JBPOS0101