benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate

C21H24N2O3 — CID 3343780

IUPACbenzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-16(18-11-6-3-7-12-18)22-20(24)19-13-8-14-23(19)21(25)26-15-17-9-4-2-5-10-17/h2-7,9-12,16,19H,8,13-15H2,1H3,(H,22,24)
InChIKeyDLCCUHZGZIOGSR-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.66
Rot. Bonds5

About benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate

benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 3343780) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID3343780
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namebenzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-16(18-11-6-3-7-12-18)22-20(24)19-13-8-14-23(19)21(25)26-15-17-9-4-2-5-10-17/h2-7,9-12,16,19H,8,13-15H2,1H3,(H,22,24)
InChIKeyDLCCUHZGZIOGSR-UHFFFAOYSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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aza-peptide Michael acceptor, 5i
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Z-Phe-Leu-OH
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benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
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benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl}carbamoyl)-3-methylbutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate (CID 3343780) is benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate is CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is DLCCUHZGZIOGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16(18-11-6-3-7-12-18)22-20(24)19-13-8-14-23(19)21(25)26-15-17-9-4-2-5-10-17/h2-7,9-12,16,19H,8,13-15H2,1H3,(H,22,24).
What are the key properties of benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-phenylethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 3343780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).