[(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate

C12H14ClNO4 — CID 67573538

IUPAC[(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate
SMILESCC(=O)OC[C@@H](COC(N)=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-8(15)17-6-9(7-18-12(14)16)10-4-2-3-5-11(10)13/h2-5,9H,6-7H2,1H3,(H2,14,16)/t9-/m0/s1
InChIKeyLSPSMZUZCIMLRP-VIFPVBQESA-N
MW271.70 g/mol
LogP2.08
Rot. Bonds5

About [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate

[(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate (PubChem CID 67573538) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate
PubChem CID67573538
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name[(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate
SMILESCC(=O)OC[C@@H](COC(N)=O)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-8(15)17-6-9(7-18-12(14)16)10-4-2-3-5-11(10)13/h2-5,9H,6-7H2,1H3,(H2,14,16)/t9-/m0/s1
InChIKeyLSPSMZUZCIMLRP-VIFPVBQESA-N
XLogP2.08
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl] acetate
CID 59063100
[(2R)-2-acetyloxy-2-(2-chlorophenyl)ethyl] acetate
CID 53355739
[2-amino-2-(2-chlorophenyl)ethyl] carbamate;hydrochloride
CID 68646285
[2-(2-chlorophenyl)-3-hydroxybutyl] carbamate
CID 174774368
3-(2-chlorophenyl)pentanediamide
CID 13034531
[2-carbamoyloxy-2-(2-chlorophenyl)ethoxy]carbonylazanium
CID 147632611
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
CID 160831000
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
2-(2-chlorophenyl)-2-fluoroacetamide
CID 115017416
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
CID 23581812
4-amino-4-(2-chlorophenyl)butan-2-one
CID 134204644

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate?
The IUPAC name of [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate (CID 67573538) is [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate.
What is the SMILES notation for [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate?
The canonical SMILES for [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate is CC(=O)OC[C@@H](COC(N)=O)c1ccccc1Cl.
What is the InChIKey of [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate?
The InChIKey is LSPSMZUZCIMLRP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-8(15)17-6-9(7-18-12(14)16)10-4-2-3-5-11(10)13/h2-5,9H,6-7H2,1H3,(H2,14,16)/t9-/m0/s1.
What are the key properties of [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate?
[(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate has a molecular weight of 271.70 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate is sourced from PubChem (CID 67573538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).