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

C12H18F3NO3 — CID 120951614

IUPAC(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-6(2)7(3)10(17)16-4-8(11(18)19)9(5-16)12(13,14)15/h6-9H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-/m1/s1
InChIKeyVUXYKVXHAHXLNV-CFCGPWAMSA-N
MW281.27 g/mol
LogP2.00
Rot. Bonds3

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

(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951614) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951614
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-6(2)7(3)10(17)16-4-8(11(18)19)9(5-16)12(13,14)15/h6-9H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-/m1/s1
InChIKeyVUXYKVXHAHXLNV-CFCGPWAMSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950723
(3S,4S)-1-[2-(cyclopentanecarbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951840
(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951330
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2,3-dimethylbutan-1-one
CID 131052536
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950087
(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950996
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951614) is (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)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-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VUXYKVXHAHXLNV-CFCGPWAMSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-6(2)7(3)10(17)16-4-8(11(18)19)9(5-16)12(13,14)15/h6-9H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).