1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

C13H13Cl2NO4 — CID 63030947

IUPAC1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H13Cl2NO4/c1-20-11-9(14)4-8(5-10(11)15)12(17)16-3-2-7(6-16)13(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyGKKZNMOMQKCNJZ-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.55
Rot. Bonds3

About 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63030947) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63030947
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H13Cl2NO4/c1-20-11-9(14)4-8(5-10(11)15)12(17)16-3-2-7(6-16)13(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyGKKZNMOMQKCNJZ-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 9225736
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031265
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977
1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533892
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 63030947) is 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1c(Cl)cc(C(=O)N2CCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GKKZNMOMQKCNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-20-11-9(14)4-8(5-10(11)15)12(17)16-3-2-7(6-16)13(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.16 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).