propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

C14H18ClNO3 — CID 18391315

IUPACpropan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C14H18ClNO3/c1-10(2)19-14(18)16-12(13(17)9-15)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyZZOLFRSXOXKLKL-LBPRGKRZSA-N
MW283.75 g/mol
LogP2.54
Rot. Bonds6

About propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 18391315) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID18391315
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Namepropan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C14H18ClNO3/c1-10(2)19-14(18)16-12(13(17)9-15)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyZZOLFRSXOXKLKL-LBPRGKRZSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.54
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

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7016104
propan-2-yl N-[1-(2-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142869177
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
[(3S)-oxolan-3-yl] N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 11426934
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 10577409
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate (CID 18391315) is propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate is CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl.
What is the InChIKey of propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZZOLFRSXOXKLKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-10(2)19-14(18)16-12(13(17)9-15)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate?
propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 283.75 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 18391315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).