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

C12H18F3NO3 — CID 55226696

IUPAC1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-10(2,3)6-8(17)16-5-4-11(7-16,9(18)19)12(13,14)15/h4-7H2,1-3H3,(H,18,19)
InChIKeyXZBOQFUDVPPEPE-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds2

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

1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226696) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226696
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-10(2,3)6-8(17)16-5-4-11(7-16,9(18)19)12(13,14)15/h4-7H2,1-3H3,(H,18,19)
InChIKeyXZBOQFUDVPPEPE-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 24704733
1-(1,1-Dimethylethyl) 3-(fluoromethyl)-1,3-pyrrolidinedicarboxylate
CID 59556108
1-[(Tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709244
1,3-Dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 83529056
1-Acetyl-3-methylpyrrolidine-3-carboxylic acid
CID 63142868
1-Methyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708735
1-[(Propan-2-yloxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710865
1-[(Tert-butoxy)carbonyl]-3-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
CID 79426040
1-[(Tert-butoxy)carbonyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 91755151
2,2-Dimethyl-4-[methyl(trifluoroacetyl)amino]butanoic acid
CID 91716739
1-(2,2,2-Trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 21076133
(3S)-4-fluoro-1,3-dimethylpyrrolidine-3-carboxylic acid
CID 57758651

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226696) is 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XZBOQFUDVPPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-10(2,3)6-8(17)16-5-4-11(7-16,9(18)19)12(13,14)15/h4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).