1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H22F3NO2 — CID 64729261

IUPAC1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(C)CC(N2CCC(C(=O)O)(C(F)(F)F)C2)C1
InChIInChI=1S/C14H22F3NO2/c1-9-5-10(2)7-11(6-9)18-4-3-13(8-18,12(19)20)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyNAUBBXWVBMAIHH-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.15
Rot. Bonds2

About 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 64729261) has the molecular formula C14H22F3NO2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID64729261
Molecular FormulaC14H22F3NO2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(C)CC(N2CCC(C(=O)O)(C(F)(F)F)C2)C1
InChIInChI=1S/C14H22F3NO2/c1-9-5-10(2)7-11(6-9)18-4-3-13(8-18,12(19)20)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyNAUBBXWVBMAIHH-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 64729261) is 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1CC(C)CC(N2CCC(C(=O)O)(C(F)(F)F)C2)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NAUBBXWVBMAIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO2/c1-9-5-10(2)7-11(6-9)18-4-3-13(8-18,12(19)20)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64729261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).