[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate

C12H14ClNO3 — CID 125485467

IUPAC[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)OC[C@H](C)Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(13)7-17-12(16)14-11-5-3-10(4-6-11)9(2)15/h3-6,8H,7H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyOBNADNJITLMHHJ-QMMMGPOBSA-N
MW255.70 g/mol
LogP3.07
Rot. Bonds4

About [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate

[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate (PubChem CID 125485467) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate
PubChem CID125485467
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)OC[C@H](C)Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(13)7-17-12(16)14-11-5-3-10(4-6-11)9(2)15/h3-6,8H,7H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyOBNADNJITLMHHJ-QMMMGPOBSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-(4-acetylphenyl)carbamate;propane
CID 177246404
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
2-piperidin-1-ylethyl N-(4-acetylphenyl)carbamate;hydrochloride
CID 45048307
N-(4-acetylphenyl)-4-amino-2-methylbutanamide
CID 80543884
2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate
CID 86638601
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
1-[4-(1-methoxypropan-2-ylamino)phenyl]ethanone
CID 115576830
(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
CID 3716356
[(2R)-2,3-dimethylbutyl] N-(4-methylphenyl)carbamate;molecular hydrogen
CID 155739096
1-(4-acetylphenyl)-3-(3-methylpentan-2-yl)urea
CID 61466395

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate (CID 125485467) is [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)OC[C@H](C)Cl)cc1.
What is the InChIKey of [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate?
The InChIKey is OBNADNJITLMHHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(13)7-17-12(16)14-11-5-3-10(4-6-11)9(2)15/h3-6,8H,7H2,1-2H3,(H,14,16)/t8-/m0/s1.
What are the key properties of [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate?
[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate has a molecular weight of 255.70 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 125485467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).