1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H14ClNO4 — CID 107095823

IUPAC1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-7-9(3-2-4-10(7)14)12(17)15-6-8(16)5-11(15)13(18)19/h2-4,8,11,16H,5-6H2,1H3,(H,18,19)
InChIKeyPAJYPVWUQYCWMB-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.31
Rot. Bonds2

About 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 107095823) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID107095823
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-7-9(3-2-4-10(7)14)12(17)15-6-8(16)5-11(15)13(18)19/h2-4,8,11,16H,5-6H2,1H3,(H,18,19)
InChIKeyPAJYPVWUQYCWMB-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969
(2R,4R)-4-hydroxy-1-(2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 30055184
(2R,4R)-1-(2,6-dichloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036820
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023
(2S,4S)-1-(6-chloropyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714061
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 107095823) is 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is Cc1c(Cl)cccc1C(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is PAJYPVWUQYCWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-7-9(3-2-4-10(7)14)12(17)15-6-8(16)5-11(15)13(18)19/h2-4,8,11,16H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107095823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).