1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H11ClFNO4 — CID 16774023

IUPAC1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H11ClFNO4/c13-9-3-6(14)1-2-8(9)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)
InChIKeyCIDKDNSUPBEBAF-UHFFFAOYSA-N
MW287.67 g/mol
LogP1.14
Rot. Bonds2

About 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 16774023) has the molecular formula C12H11ClFNO4 and a molecular weight of 287.67 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID16774023
Molecular FormulaC12H11ClFNO4
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Name1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H11ClFNO4/c13-9-3-6(14)1-2-8(9)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)
InChIKeyCIDKDNSUPBEBAF-UHFFFAOYSA-N
XLogP1.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
(2R,4R)-1-(2-chloro-5-fluoropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036821
(2R,4R)-1-(2,6-dichloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036820
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272792
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948
4-hydroxy-1-(2,4,6-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 65101284
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
(2-chloro-4-fluorophenyl)-[4-hydroxy-2-(oxan-3-yl)pyrrolidin-1-yl]methanone
CID 154760110

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 16774023) is 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CIDKDNSUPBEBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO4/c13-9-3-6(14)1-2-8(9)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19).
What are the key properties of 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 287.67 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16774023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).