benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate

C21H23NO4 — CID 102285138

IUPACbenzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
SMILESCC(=O)C(C(C)=O)C(CNC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-15(23)20(16(2)24)19(18-11-7-4-8-12-18)13-22-21(25)26-14-17-9-5-3-6-10-17/h3-12,19-20H,13-14H2,1-2H3,(H,22,25)
InChIKeyQHCJPMPUOUHUMH-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.49
Rot. Bonds8

About benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate

benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate (PubChem CID 102285138) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
PubChem CID102285138
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
SMILESCC(=O)C(C(C)=O)C(CNC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-15(23)20(16(2)24)19(18-11-7-4-8-12-18)13-22-21(25)26-14-17-9-5-3-6-10-17/h3-12,19-20H,13-14H2,1-2H3,(H,22,25)
InChIKeyQHCJPMPUOUHUMH-UHFFFAOYSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
CID 10236470
benzyl N-[3-(dimethylamino)-2-phenylpropyl]carbamate
CID 18470878
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-[(2R)-2-(propan-2-ylamino)propyl]carbamate
CID 69087591
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
benzyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 19049058
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate?
The IUPAC name of benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate (CID 102285138) is benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate.
What is the SMILES notation for benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate?
The canonical SMILES for benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate is CC(=O)C(C(C)=O)C(CNC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate?
The InChIKey is QHCJPMPUOUHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(23)20(16(2)24)19(18-11-7-4-8-12-18)13-22-21(25)26-14-17-9-5-3-6-10-17/h3-12,19-20H,13-14H2,1-2H3,(H,22,25).
What are the key properties of benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate?
benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate has a molecular weight of 353.42 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate is sourced from PubChem (CID 102285138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).