benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate

C18H16Cl3NO3 — CID 57185130

IUPACbenzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C18H16Cl3NO3/c19-18(20,21)16(23)15(11-13-7-3-1-4-8-13)22-17(24)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,22,24)
InChIKeyNQWCFQNQUAIOOX-UHFFFAOYSA-N
MW400.69 g/mol
LogP4.46
Rot. Bonds6

About benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate

benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate (PubChem CID 57185130) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
PubChem CID57185130
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Namebenzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C18H16Cl3NO3/c19-18(20,21)16(23)15(11-13-7-3-1-4-8-13)22-17(24)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,22,24)
InChIKeyNQWCFQNQUAIOOX-UHFFFAOYSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 54.46
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

benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
CID 20638357
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]carbamate
CID 102317828
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate?
The IUPAC name of benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate (CID 57185130) is benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate?
The canonical SMILES for benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate is O=C(NC(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate?
The InChIKey is NQWCFQNQUAIOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c19-18(20,21)16(23)15(11-13-7-3-1-4-8-13)22-17(24)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,22,24).
What are the key properties of benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate?
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate has a molecular weight of 400.69 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate is sourced from PubChem (CID 57185130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).