benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C20H22N2O3 — CID 3431168

IUPACbenzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H22N2O3/c1-15-7-5-10-17(13-15)21-19(23)18-11-6-12-22(18)20(24)25-14-16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,21,23)
InChIKeyYHPIPFVAZNPUMG-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.73
Rot. Bonds4

About benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 3431168) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID3431168
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namebenzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H22N2O3/c1-15-7-5-10-17(13-15)21-19(23)18-11-6-12-22(18)20(24)25-14-16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,21,23)
InChIKeyYHPIPFVAZNPUMG-UHFFFAOYSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 2-[(2,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 563102
aza-peptide Michael acceptor, 5d
CID 24825277
aza-peptide Michael acceptor, 5h
CID 24825280
((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
N-(3,4-dimethylphenyl)-2-[(phenylmethoxy)carbonylamino]acetamide
CID 824286
Benzyl 2-[(3,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 3581221
benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
2-m-Tolylcarbamoyl-pyrrolidine-1-carboxylic acid phenyl ester
CID 551117
(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(phenylamino)octan-2-ylcarbamate
CID 9931544
{2-Oxo-5-[3-(2,2,2-trifluoro-acetylamino)-benzyl]-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10349323
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15980715
benzyl (2S,4S)-2-[[4-[(E)-2-[4-[[(2S,4S)-1-benzyloxycarbonyl-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-(dimethylamino)pyrrolidine-1-carboxylate
CID 58768734

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 3431168) is benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YHPIPFVAZNPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-7-5-10-17(13-15)21-19(23)18-11-6-12-22(18)20(24)25-14-16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,21,23).
What are the key properties of benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3431168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).