1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C21H22ClN3O4 — CID 56547066

IUPAC1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O4/c1-29-17-9-7-16(8-10-17)24-21(28)18-6-3-11-25(18)19(26)13-23-20(27)14-4-2-5-15(22)12-14/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyMBFHDLPGBAUOOD-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.71
Rot. Bonds6

About 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 56547066) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID56547066
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O4/c1-29-17-9-7-16(8-10-17)24-21(28)18-6-3-11-25(18)19(26)13-23-20(27)14-4-2-5-15(22)12-14/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyMBFHDLPGBAUOOD-UHFFFAOYSA-N
XLogP2.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-[(3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 78920198
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
1-(3-acetamidobenzoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966477
(2R)-1-(3-chlorobenzoyl)-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 24717437
(2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91445322
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 55966992
(2S)-N-(4-methoxyphenyl)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carboxamide
CID 94820189
1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55872162
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 55397777
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 56547066) is 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)CNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is MBFHDLPGBAUOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-29-17-9-7-16(8-10-17)24-21(28)18-6-3-11-25(18)19(26)13-23-20(27)14-4-2-5-15(22)12-14/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56547066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).