(3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid

C13H14F2N2O3 — CID 118132807

IUPAC(3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C13H14F2N2O3/c1-17(2)6-3-8(14)10(9(15)4-6)7-5-16-12(18)11(7)13(19)20/h3-4,7,11H,5H2,1-2H3,(H,16,18)(H,19,20)/t7-,11-/m0/s1
InChIKeyXJZUDYIIGCTRRV-CPCISQLKSA-N
MW284.26 g/mol
LogP0.94
Rot. Bonds3

About (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid

(3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 118132807) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID118132807
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name(3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C13H14F2N2O3/c1-17(2)6-3-8(14)10(9(15)4-6)7-5-16-12(18)11(7)13(19)20/h3-4,7,11H,5H2,1-2H3,(H,16,18)(H,19,20)/t7-,11-/m0/s1
InChIKeyXJZUDYIIGCTRRV-CPCISQLKSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid (CID 118132807) is (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid is CN(C)c1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1.
What is the InChIKey of (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XJZUDYIIGCTRRV-CPCISQLKSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-17(2)6-3-8(14)10(9(15)4-6)7-5-16-12(18)11(7)13(19)20/h3-4,7,11H,5H2,1-2H3,(H,16,18)(H,19,20)/t7-,11-/m0/s1.
What are the key properties of (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid?
(3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118132807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).