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

C17H15ClN2O4 — CID 118653778

IUPAC(2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=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)/t14-/m0/s1
InChIKeyKFYYXNNAHQZPAS-AWEZNQCLSA-N
MW346.77 g/mol
LogP3.22
Rot. Bonds4

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

(2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 118653778) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID118653778
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name(2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=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)/t14-/m0/s1
InChIKeyKFYYXNNAHQZPAS-AWEZNQCLSA-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

3-chloro-4-[4-[[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
CID 56851582
LY-2795050
CID 56851583
3-chloro-N-(furan-2-ylmethyl)-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 45488466
(R)-3-chloro-4-(4-((2-(pyridin-3-yl)pyrrolidin-1-yl)methyl)phenoxy)benzamide
CID 56851584
LY-2795050 C-11
CID 70789955
3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]-N-(1-hydroxypropan-2-yl)benzamide
CID 44571158
4-(2-chlorophenoxy)-N-(pyridin-4-ylmethyl)benzamide
CID 118725450
3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]-N-(4-hydroxybutyl)benzamide
CID 44571159
2-[(4-Chlorobenzoyl)-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid
CID 118709702
3-chloro-N-cyclopropyl-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide
CID 118740684
(2S,5R)-5-(2-chlorophenyl)-1-(4-(pyridin-4-ylmethoxy)benzoyl)pyrrolidine-2-carboxylic acid
CID 53258106
3-Chloro-4-(pyridin-4-yloxy)benzoic acid hydrochloride
CID 54593353

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid (CID 118653778) is (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1ccc(Oc2ccncc2)c(Cl)c1.
What is the InChIKey of (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KFYYXNNAHQZPAS-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-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 (2S)-1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).