1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid

C17H15ClN2O4 — CID 126769558

IUPAC1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(Oc2ccncc2)c(Cl)c1
InChIInChI=1S/C17H15ClN2O4/c18-13-10-11(16(21)20-9-1-2-14(20)17(22)23)3-4-15(13)24-12-5-7-19-8-6-12/h3-8,10,14H,1-2,9H2,(H,22,23)
InChIKeyKFYYXNNAHQZPAS-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.22
Rot. Bonds4

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

1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 126769558) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID126769558
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(Oc2ccncc2)c(Cl)c1
InChIInChI=1S/C17H15ClN2O4/c18-13-10-11(16(21)20-9-1-2-14(20)17(22)23)3-4-15(13)24-12-5-7-19-8-6-12/h3-8,10,14H,1-2,9H2,(H,22,23)
InChIKeyKFYYXNNAHQZPAS-UHFFFAOYSA-N
XLogP3.22
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(3-chloro-4-pyridin-4-yloxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 111332849
1-(3-chloro-4-pyridin-4-yloxybenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122113159
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(4-aminopiperidin-1-yl)-(3-chloro-4-pyridin-4-yloxyphenyl)methanone;dihydrochloride
CID 119374896
(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125148741
(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365774
(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023340
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540458

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid (CID 126769558) is 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc(Oc2ccncc2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KFYYXNNAHQZPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c18-13-10-11(16(21)20-9-1-2-14(20)17(22)23)3-4-15(13)24-12-5-7-19-8-6-12/h3-8,10,14H,1-2,9H2,(H,22,23).
What are the key properties of 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 346.77 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126769558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).