(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid

C7H10FNO4 — CID 122439706

IUPAC(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid
SMILESCC1C(F)CN(C(=O)O)[C@@H]1C(=O)O
InChIInChI=1S/C7H10FNO4/c1-3-4(8)2-9(7(12)13)5(3)6(10)11/h3-5H,2H2,1H3,(H,10,11)(H,12,13)/t3?,4?,5-/m0/s1
InChIKeyFRHMHKZWDGMVFR-YCXLAJEKSA-N
MW191.16 g/mol
LogP0.41
Rot. Bonds1

About (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid

(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 122439706) has the molecular formula C7H10FNO4 and a molecular weight of 191.16 g/mol. Its IUPAC name is (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid
PubChem CID122439706
Molecular FormulaC7H10FNO4
Molecular Weight191.16 g/mol
Exact Mass191.06
IUPAC Name(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid
SMILESCC1C(F)CN(C(=O)O)[C@@H]1C(=O)O
InChIInChI=1S/C7H10FNO4/c1-3-4(8)2-9(7(12)13)5(3)6(10)11/h3-5H,2H2,1H3,(H,10,11)(H,12,13)/t3?,4?,5-/m0/s1
InChIKeyFRHMHKZWDGMVFR-YCXLAJEKSA-N
XLogP0.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 130184639
(2R,3S,4R)-4-amino-3-fluoropyrrolidine-1,2-dicarboxylic acid
CID 123648982
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
piperazine-1,2,3,4-tetracarboxylic acid
CID 167313718
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
CID 146225287
4,5-difluoropyrrolidine-1,3-dicarboxylic acid
CID 22181540
3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171373015
(2R,3R,4R)-4-azido-3-fluoropyrrolidine-1,2-dicarboxylic acid
CID 123726334
(3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid
CID 151158697
4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515
(2S,3R,4R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 118653607
(1R)-2-fluorocyclopropane-1-carboxylic acid
CID 126485045

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid (CID 122439706) is (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid is CC1C(F)CN(C(=O)O)[C@@H]1C(=O)O.
What is the InChIKey of (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is FRHMHKZWDGMVFR-YCXLAJEKSA-N. The full InChI is InChI=1S/C7H10FNO4/c1-3-4(8)2-9(7(12)13)5(3)6(10)11/h3-5H,2H2,1H3,(H,10,11)(H,12,13)/t3?,4?,5-/m0/s1.
What are the key properties of (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid?
(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 191.16 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 122439706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).