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

C14H20F3NO3 — CID 104622013

IUPAC2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c1-8-9(13(20)21)6-7-18(8)12(19)10-4-2-3-5-11(10)14(15,16)17/h8-11H,2-7H2,1H3,(H,20,21)
InChIKeyLCWRLGVERWYILA-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.68
Rot. Bonds2

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

2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 104622013) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID104622013
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c1-8-9(13(20)21)6-7-18(8)12(19)10-4-2-3-5-11(10)14(15,16)17/h8-11H,2-7H2,1H3,(H,20,21)
InChIKeyLCWRLGVERWYILA-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (CID 104622013) is 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LCWRLGVERWYILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-8-9(13(20)21)6-7-18(8)12(19)10-4-2-3-5-11(10)14(15,16)17/h8-11H,2-7H2,1H3,(H,20,21).
What are the key properties of 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
2-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 2-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104622013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).