(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H11F2NO4 — CID 61153392

IUPAC(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO4/c13-8-2-1-6(3-9(8)14)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7?,10-/m0/s1
InChIKeyKYHSNFKMHFXTEG-MHPPCMCBSA-N
MW271.22 g/mol
LogP0.62
Rot. Bonds2

About (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61153392) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61153392
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO4/c13-8-2-1-6(3-9(8)14)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7?,10-/m0/s1
InChIKeyKYHSNFKMHFXTEG-MHPPCMCBSA-N
XLogP0.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
1-(4-amino-3-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 62680969
4-hydroxy-1-(2,4,6-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 65101284
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55261895
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652
(2S,4R)-1-(2,3-dihydro-1H-indole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843359

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 61153392) is (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KYHSNFKMHFXTEG-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H11F2NO4/c13-8-2-1-6(3-9(8)14)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7?,10-/m0/s1.
What are the key properties of (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 271.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61153392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).