benzyl N-(3-oxo-1-phenylpropylidene)carbamate

C17H15NO3 — CID 90784447

IUPACbenzyl N-(3-oxo-1-phenylpropylidene)carbamate
SMILESO=CCC(=NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,12H,11,13H2
InChIKeyMOPNHJGJZITQKP-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.40
Rot. Bonds5

About benzyl N-(3-oxo-1-phenylpropylidene)carbamate

benzyl N-(3-oxo-1-phenylpropylidene)carbamate (PubChem CID 90784447) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl N-(3-oxo-1-phenylpropylidene)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-oxo-1-phenylpropylidene)carbamate
PubChem CID90784447
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namebenzyl N-(3-oxo-1-phenylpropylidene)carbamate
SMILESO=CCC(=NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,12H,11,13H2
InChIKeyMOPNHJGJZITQKP-UHFFFAOYSA-N
XLogP3.40
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl N-(3-oxo-1-phenylpropylidene)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

benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
CID 177423716
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl benzoate
CID 2345
benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 135054545
ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
CID 135055215
methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
CID 91318831
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-oxo-1-phenylpropylidene)carbamate?
The IUPAC name of benzyl N-(3-oxo-1-phenylpropylidene)carbamate (CID 90784447) is benzyl N-(3-oxo-1-phenylpropylidene)carbamate.
What is the SMILES notation for benzyl N-(3-oxo-1-phenylpropylidene)carbamate?
The canonical SMILES for benzyl N-(3-oxo-1-phenylpropylidene)carbamate is O=CCC(=NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-(3-oxo-1-phenylpropylidene)carbamate?
The InChIKey is MOPNHJGJZITQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,12H,11,13H2.
What are the key properties of benzyl N-(3-oxo-1-phenylpropylidene)carbamate?
benzyl N-(3-oxo-1-phenylpropylidene)carbamate has a molecular weight of 281.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-oxo-1-phenylpropylidene)carbamate is sourced from PubChem (CID 90784447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).