3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid

C14H22F3NO3 — CID 63834108

IUPAC3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C14H22F3NO3/c1-9(12(2,3)4)7-10(19)18-6-5-13(8-18,11(20)21)14(15,16)17/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyYZXUFRBTBUKHPU-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.92
Rot. Bonds3

About 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid

3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63834108) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid
PubChem CID63834108
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C14H22F3NO3/c1-9(12(2,3)4)7-10(19)18-6-5-13(8-18,11(20)21)14(15,16)17/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyYZXUFRBTBUKHPU-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid (CID 63834108) is 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid is CC(CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C(C)(C)C.
What is the InChIKey of 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YZXUFRBTBUKHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-9(12(2,3)4)7-10(19)18-6-5-13(8-18,11(20)21)14(15,16)17/h9H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid?
3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63834108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).