1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

C13H15ClN2O4 — CID 120533892

IUPAC1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1ncc(C(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-2-20-11-10(14)5-9(6-15-11)12(17)16-4-3-8(7-16)13(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyMLGWQKHCDLBUEP-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.68
Rot. Bonds4

About 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120533892) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120533892
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1ncc(C(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-2-20-11-10(14)5-9(6-15-11)12(17)16-4-3-8(7-16)13(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyMLGWQKHCDLBUEP-UHFFFAOYSA-N
XLogP1.68
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-6-ethoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112919
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
1-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 75421699
(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
CID 97096977
(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
CID 97096978
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
(5-chloro-6-ethoxy-3-pyridinyl)-[(3R)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone
CID 100732935
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
[5-chloro-6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271248

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 120533892) is 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is CCOc1ncc(C(=O)N2CCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MLGWQKHCDLBUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-2-20-11-10(14)5-9(6-15-11)12(17)16-4-3-8(7-16)13(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120533892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).