3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

C13H20FNO3 — CID 122129365

IUPAC3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCCC1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H20FNO3/c1-9-4-2-3-5-10(9)11(16)15-7-6-13(14,8-15)12(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyAOPUQICJDUYFEX-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.84
Rot. Bonds2

About 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 122129365) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
PubChem CID122129365
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCCC1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H20FNO3/c1-9-4-2-3-5-10(9)11(16)15-7-6-13(14,8-15)12(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyAOPUQICJDUYFEX-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 107175456
3-fluoro-1-(oxolane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731713
1-(2-methylcyclopentanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 107175461
1-(2,2-dichlorocyclopropanecarbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115731724
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-methylcyclopentyl)methanone
CID 103282581
3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 115731665
cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 106317932
1-(2-methylcyclopentanecarbonyl)azetidine-3-carboxylic acid
CID 107175545
2-(4,4-dimethylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978731
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 107323011
1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258739

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (CID 122129365) is 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is CC1CCCCC1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AOPUQICJDUYFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-9-4-2-3-5-10(9)11(16)15-7-6-13(14,8-15)12(17)18/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 257.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122129365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).