(3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

C12H18F3NO3 — CID 72918235

IUPAC(3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-7(2)8-5-16(6-9(8)11(18)19)10(17)3-4-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyWRLUBEKHWPLMTJ-DTWKUNHWSA-N
MW281.27 g/mol
LogP2.14
Rot. Bonds4

About (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 72918235) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID72918235
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name(3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-7(2)8-5-16(6-9(8)11(18)19)10(17)3-4-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyWRLUBEKHWPLMTJ-DTWKUNHWSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

Analyze (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

rac-(3R,4R)-1-((tert-butoxy)carbonyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 137944668
(3R)-1-(3,3-dimethylbutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 164629899
(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
CID 59800160
(3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
CID 59800167
3-Ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
CID 91344277
1-(2-Methylcyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226514
1-(2-Ethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226695
1-(3,3,3-Trifluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 63006751
3-Ethyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 63144689
3-Propyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 63144798
3-Propyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 63145961
3-Ethyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 63146552

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid (CID 72918235) is (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WRLUBEKHWPLMTJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-7(2)8-5-16(6-9(8)11(18)19)10(17)3-4-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-propan-2-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72918235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).