benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate

C21H22ClNO3 — CID 46884647

IUPACbenzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-16(24)23-13-5-12-21(23,14-17-8-10-19(22)11-9-17)20(25)26-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyJFJYCQYCQYPTAV-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.01
Rot. Bonds5

About benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 46884647) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID46884647
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Namebenzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-16(24)23-13-5-12-21(23,14-17-8-10-19(22)11-9-17)20(25)26-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyJFJYCQYCQYPTAV-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
(4R,5R)-5-[(S)-(3-Chloro-phenyl)-methoxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398015
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(4-cyanobenzyl)pyrrolidine-2-carboxylate
CID 46884671
Benzyl 1-acetyl-2-(3-cyanobenzyl)pyrrolidine-2-carboxylate
CID 46884672
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
Benzyl 1-acetyl-2-(4-fluoro-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884700
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738

Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate (CID 46884647) is benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is JFJYCQYCQYPTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-16(24)23-13-5-12-21(23,14-17-8-10-19(22)11-9-17)20(25)26-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).