methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate

C12H16ClNO3 — CID 54537768

IUPACmethyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCl
InChIInChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyZAZXPIZQYVPWAW-QWRGUYRKSA-N
MW257.72 g/mol
LogP1.55
Rot. Bonds5

About methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate

methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 54537768) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID54537768
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCl
InChIInChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyZAZXPIZQYVPWAW-QWRGUYRKSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate
CID 123401423
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 54537768) is methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCl.
What is the InChIKey of methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZAZXPIZQYVPWAW-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate?
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 257.72 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 54537768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).