(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid

C11H18FNO3 — CID 130184639

IUPAC(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1[C@@H](C(=O)O)N(C(=O)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H18FNO3/c1-6-7(12)5-13(8(6)9(14)15)10(16)11(2,3)4/h6-8H,5H2,1-4H3,(H,14,15)/t6?,7-,8-/m0/s1
InChIKeyTZOIJCWRBCTZOU-ALKRTJFJSA-N
MW231.27 g/mol
LogP1.30
Rot. Bonds1

About (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 130184639) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
PubChem CID130184639
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1[C@@H](C(=O)O)N(C(=O)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H18FNO3/c1-6-7(12)5-13(8(6)9(14)15)10(16)11(2,3)4/h6-8H,5H2,1-4H3,(H,14,15)/t6?,7-,8-/m0/s1
InChIKeyTZOIJCWRBCTZOU-ALKRTJFJSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid
CID 122439706
(2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 130192455
3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171373015
1-[1-(2,2-dimethylpropanoyl)-4-ethyl-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 58194882
4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515
1-(3-fluoroazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 59440861
(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid
CID 130184716
2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 103019350
1-(2,4-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 23557236
2,2-dimethyl-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114597477
1-(2-azabicyclo[2.2.2]octan-2-yl)-2,2-dimethylpropan-1-one
CID 20653223
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid (CID 130184639) is (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid is CC1[C@@H](C(=O)O)N(C(=O)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is TZOIJCWRBCTZOU-ALKRTJFJSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-6-7(12)5-13(8(6)9(14)15)10(16)11(2,3)4/h6-8H,5H2,1-4H3,(H,14,15)/t6?,7-,8-/m0/s1.
What are the key properties of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130184639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).