(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H9F2NO3 — CID 2304169

IUPAC(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C11H9F2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m0/s1
InChIKeyZONVRPYTUSSRDE-LURJTMIESA-N
MW241.19 g/mol
LogP1.40
Rot. Bonds2

About (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2304169) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2304169
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C11H9F2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m0/s1
InChIKeyZONVRPYTUSSRDE-LURJTMIESA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
4-amino-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 43521146
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402129
1-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512252
(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076115
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50873913
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 126822518

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 2304169) is (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZONVRPYTUSSRDE-LURJTMIESA-N. The full InChI is InChI=1S/C11H9F2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m0/s1.
What are the key properties of (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 241.19 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).