1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H20F3NO2 — CID 63710189

IUPAC1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-10(2,3)4-6-16-7-5-11(8-16,9(17)18)12(13,14)15/h4-8H2,1-3H3,(H,17,18)
InChIKeyKOGJKFBSNKHQOU-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.76
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710189) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710189
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-10(2,3)4-6-16-7-5-11(8-16,9(17)18)12(13,14)15/h4-8H2,1-3H3,(H,17,18)
InChIKeyKOGJKFBSNKHQOU-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(Tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709244
1-Methyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708735
1-(2,2,2-Trifluoroethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 91647567
1-Methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 122236427
rac-(3R,4R)-1-tert-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 132353867
4,4-Difluoro-3-methylpyrrolidine-3-carboxylic acid hydrochloride
CID 155943873
1-(3-Methoxy-3-methylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103034706
Methyl 3-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylate
CID 121523103
1-(2,2,2-Trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 21076134
(3S)-4-fluoro-1,3-dimethylpyrrolidine-3-carboxylic acid
CID 57758651
1-(2,2-Difluoroethyl)pyrrolidine-3-carboxylic acid
CID 63032421
1-Methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 82399166

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710189) is 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)CCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KOGJKFBSNKHQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-10(2,3)4-6-16-7-5-11(8-16,9(17)18)12(13,14)15/h4-8H2,1-3H3,(H,17,18).
What are the key properties of 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).