(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO3 — CID 120951156

IUPAC(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-4-11(2,3)10(19)16-5-7(9(17)18)8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8-/m1/s1
InChIKeySSQCMEIHXUPXMO-HTQZYQBOSA-N
MW281.27 g/mol
LogP2.14
Rot. Bonds3

About (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951156) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951156
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-4-11(2,3)10(19)16-5-7(9(17)18)8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8-/m1/s1
InChIKeySSQCMEIHXUPXMO-HTQZYQBOSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950081
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950723
(3S,4S)-1-[(2-methoxy-2-methylbutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016306
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951065

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951156) is (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SSQCMEIHXUPXMO-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-4-11(2,3)10(19)16-5-7(9(17)18)8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).