1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid

C13H14ClNO4 — CID 63031979

IUPAC1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H14ClNO4/c1-19-11-6-9(14)2-3-10(11)12(16)15-5-4-8(7-15)13(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyKKTZOJQEAJFTNL-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.90
Rot. Bonds3

About 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid

1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031979) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63031979
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H14ClNO4/c1-19-11-6-9(14)2-3-10(11)12(16)15-5-4-8(7-15)13(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyKKTZOJQEAJFTNL-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(4-chloro-2-methoxybenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741789
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
(4-chloro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493215
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
CID 96560503
1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63007028
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 63031979) is 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1cc(Cl)ccc1C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KKTZOJQEAJFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-19-11-6-9(14)2-3-10(11)12(16)15-5-4-8(7-15)13(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).