tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate

C15H20ClNO3 — CID 70105453

IUPACtert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)C(Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO3/c1-10(18)13(17-14(19)20-15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8,13H,9H2,1-4H3,(H,17,19)
InChIKeyZPTPYSUACNBCFZ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 70105453) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
PubChem CID70105453
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)C(Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO3/c1-10(18)13(17-14(19)20-15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8,13H,9H2,1-4H3,(H,17,19)
InChIKeyZPTPYSUACNBCFZ-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-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

tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
tert-butyl N-[(2S)-1-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-3-oxobutan-2-yl]carbamate
CID 88958349
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746
CID 10875795
CID 10875795
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]propanoic acid
CID 135322442
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[(3-oxoazetidin-1-yl)amino]propan-2-yl]carbamate
CID 67345314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate (CID 70105453) is tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate is CC(=O)C(Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is ZPTPYSUACNBCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(18)13(17-14(19)20-15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8,13H,9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 297.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70105453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).