[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid

C11H10Cl3NO3 — CID 20638357

IUPAC[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO3/c12-11(13,14)9(16)8(15-10(17)18)6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,17,18)/t8-/m0/s1
InChIKeyHQNASXCDIXONOS-QMMMGPOBSA-N
MW310.56 g/mol
LogP2.80
Rot. Bonds4

About [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid

[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid (PubChem CID 20638357) has the molecular formula C11H10Cl3NO3 and a molecular weight of 310.56 g/mol. Its IUPAC name is [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
PubChem CID20638357
Molecular FormulaC11H10Cl3NO3
Molecular Weight310.56 g/mol
Exact Mass308.97
IUPAC Name[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO3/c12-11(13,14)9(16)8(15-10(17)18)6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,17,18)/t8-/m0/s1
InChIKeyHQNASXCDIXONOS-QMMMGPOBSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid
CID 18594451
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid
CID 23247360
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid (CID 20638357) is [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is HQNASXCDIXONOS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10Cl3NO3/c12-11(13,14)9(16)8(15-10(17)18)6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,17,18)/t8-/m0/s1.
What are the key properties of [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid?
[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 310.56 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 20638357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).