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

C13H14F3NO3S — CID 120951330

IUPAC(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1
InChIInChI=1S/C13H14F3NO3S/c1-7(8-2-3-21-6-8)11(18)17-4-9(12(19)20)10(5-17)13(14,15)16/h2-3,6-7,9-10H,4-5H2,1H3,(H,19,20)/t7?,9-,10-/m1/s1
InChIKeyJRERXNKQEFPGGB-RWBYNWAKSA-N
MW321.32 g/mol
LogP2.57
Rot. Bonds3

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

(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951330) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951330
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1
InChIInChI=1S/C13H14F3NO3S/c1-7(8-2-3-21-6-8)11(18)17-4-9(12(19)20)10(5-17)13(14,15)16/h2-3,6-7,9-10H,4-5H2,1H3,(H,19,20)/t7?,9-,10-/m1/s1
InChIKeyJRERXNKQEFPGGB-RWBYNWAKSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122115966
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 119410172
(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950996
(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950269
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(2R)-1-[4-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 95905579
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951330) is (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1.
What is the InChIKey of (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JRERXNKQEFPGGB-RWBYNWAKSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-7(8-2-3-21-6-8)11(18)17-4-9(12(19)20)10(5-17)13(14,15)16/h2-3,6-7,9-10H,4-5H2,1H3,(H,19,20)/t7?,9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).