3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid

C14H20F3NO3 — CID 115731665

IUPAC3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCCC2C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO3/c1-13(12(20)21)6-7-18(8-13)11(19)9-4-2-3-5-10(9)14(15,16)17/h9-10H,2-8H2,1H3,(H,20,21)
InChIKeyXUAWWVHVNRRYEH-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.68
Rot. Bonds2

About 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 115731665) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID115731665
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCCCC2C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO3/c1-13(12(20)21)6-7-18(8-13)11(19)9-4-2-3-5-10(9)14(15,16)17/h9-10H,2-8H2,1H3,(H,20,21)
InChIKeyXUAWWVHVNRRYEH-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 107323011
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 120809161
1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166325
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
azepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 115583695
1-[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]piperidine-4-carboxylic acid
CID 97323784
1-[2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-one
CID 113343194
3-methyl-1-(2-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 107175456
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 103857587
1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146844
cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 106317932
piperazin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119402656

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (CID 115731665) is 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCCCC2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XUAWWVHVNRRYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-13(12(20)21)6-7-18(8-13)11(19)9-4-2-3-5-10(9)14(15,16)17/h9-10H,2-8H2,1H3,(H,20,21).
What are the key properties of 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115731665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).