1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H18ClN3O4 — CID 122088004

IUPAC1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[nH]2)C1
InChIInChI=1S/C18H18ClN3O4/c1-18(16(24)25)6-8-22(10-18)17(26)21-13-5-4-11(19)9-12(13)15(23)14-3-2-7-20-14/h2-5,7,9,20H,6,8,10H2,1H3,(H,21,26)(H,24,25)
InChIKeyMZSFEDHOAQWNOR-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.23
Rot. Bonds4

About 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122088004) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122088004
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[nH]2)C1
InChIInChI=1S/C18H18ClN3O4/c1-18(16(24)25)6-8-22(10-18)17(26)21-13-5-4-11(19)9-12(13)15(23)14-3-2-7-20-14/h2-5,7,9,20H,6,8,10H2,1H3,(H,21,26)(H,24,25)
InChIKeyMZSFEDHOAQWNOR-UHFFFAOYSA-N
XLogP3.23
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089952
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416
1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136853
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079908
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-2-(dimethylamino)acetamide
CID 50897778
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122088004) is 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[nH]2)C1.
What is the InChIKey of 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MZSFEDHOAQWNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-18(16(24)25)6-8-22(10-18)17(26)21-13-5-4-11(19)9-12(13)15(23)14-3-2-7-20-14/h2-5,7,9,20H,6,8,10H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122088004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).