1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid

C13H14ClNO4 — CID 79364519

IUPAC1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C13H14ClNO4/c1-7-9(13(18)19)4-5-15(7)12(17)10-3-2-8(14)6-11(10)16/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19)
InChIKeyTVUXUJNCFNREFA-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.98
Rot. Bonds2

About 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid

1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79364519) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79364519
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C13H14ClNO4/c1-7-9(13(18)19)4-5-15(7)12(17)10-3-2-8(14)6-11(10)16/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19)
InChIKeyTVUXUJNCFNREFA-UHFFFAOYSA-N
XLogP1.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-hydroxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60975104
(4-chloro-2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43176497
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363706
(4-chloro-2-hydroxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61227227
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
1-(3,4-dichlorobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364499
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372033
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775267
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79364519) is 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)c1ccc(Cl)cc1O.
What is the InChIKey of 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TVUXUJNCFNREFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-7-9(13(18)19)4-5-15(7)12(17)10-3-2-8(14)6-11(10)16/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).