1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO3 — CID 63709778

IUPAC1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-4-10(2,3)8(17)16-6-5-11(7-16,9(18)19)12(13,14)15/h4-7H2,1-3H3,(H,18,19)
InChIKeyCGFAXBOCYIJTLF-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds3

About 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709778) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709778
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-4-10(2,3)8(17)16-6-5-11(7-16,9(18)19)12(13,14)15/h4-7H2,1-3H3,(H,18,19)
InChIKeyCGFAXBOCYIJTLF-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709778) is 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)(C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CGFAXBOCYIJTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-4-10(2,3)8(17)16-6-5-11(7-16,9(18)19)12(13,14)15/h4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).