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

C13H12F3NO4S — CID 120951617

IUPAC(3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1csc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H12F3NO4S/c1-6(18)7-2-10(22-5-7)11(19)17-3-8(12(20)21)9(4-17)13(14,15)16/h2,5,8-9H,3-4H2,1H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyTVGNUABCYJTRAK-RKDXNWHRSA-N
MW335.30 g/mol
LogP2.29
Rot. Bonds3

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

(3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951617) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951617
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name(3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1csc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H12F3NO4S/c1-6(18)7-2-10(22-5-7)11(19)17-3-8(12(20)21)9(4-17)13(14,15)16/h2,5,8-9H,3-4H2,1H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyTVGNUABCYJTRAK-RKDXNWHRSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951617) is (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)c1csc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TVGNUABCYJTRAK-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c1-6(18)7-2-10(22-5-7)11(19)17-3-8(12(20)21)9(4-17)13(14,15)16/h2,5,8-9H,3-4H2,1H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-acetylthiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).