benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

C21H21NO4 — CID 176728132

IUPACbenzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESO=C(Cc1ccccc1)C(=O)N1CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21NO4/c23-19(13-16-7-3-1-4-8-16)20(24)22-12-11-18(14-22)21(25)26-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeySLFZWLHZBQZWFV-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.39
Rot. Bonds6

About benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (PubChem CID 176728132) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
PubChem CID176728132
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESO=C(Cc1ccccc1)C(=O)N1CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21NO4/c23-19(13-16-7-3-1-4-8-16)20(24)22-12-11-18(14-22)21(25)26-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeySLFZWLHZBQZWFV-UHFFFAOYSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
2-phenylethyl (3R)-1-(2-oxo-3-phenylpropanoyl)piperidine-3-carboxylate
CID 176728142
3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176564386
benzyl (3S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylate
CID 67755202
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176564365
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 166903939
benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (CID 176728132) is benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is O=C(Cc1ccccc1)C(=O)N1CCC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The InChIKey is SLFZWLHZBQZWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-19(13-16-7-3-1-4-8-16)20(24)22-12-11-18(14-22)21(25)26-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2.
What are the key properties of benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 176728132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).