(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid

C12H11F2NO4 — CID 68537075

IUPAC(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C12H11F2NO4/c13-6-1-2-7(10(14)3-6)8-4-15(12(18)19)5-9(8)11(16)17/h1-3,8-9H,4-5H2,(H,16,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyQVJKGVQXBQGBMJ-DTWKUNHWSA-N
MW271.22 g/mol
LogP1.74
Rot. Bonds2

About (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid

(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 68537075) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID68537075
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C12H11F2NO4/c13-6-1-2-7(10(14)3-6)8-4-15(12(18)19)5-9(8)11(16)17/h1-3,8-9H,4-5H2,(H,16,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyQVJKGVQXBQGBMJ-DTWKUNHWSA-N
XLogP1.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 2836868
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 762603
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
rac-(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762153
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 44607703
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
(3S*,4R*)-4-(4-fluorophenyl)-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid
CID 70709672

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid (CID 68537075) is (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid is O=C(O)[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is QVJKGVQXBQGBMJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H11F2NO4/c13-6-1-2-7(10(14)3-6)8-4-15(12(18)19)5-9(8)11(16)17/h1-3,8-9H,4-5H2,(H,16,17)(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 271.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 68537075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).