(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15F3N2O4S — CID 120950144

IUPAC(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1
InChIInChI=1S/C14H15F3N2O4S/c15-14(16,17)10-6-19(5-9(10)13(22)23)11(20)1-3-18-12(21)8-2-4-24-7-8/h2,4,7,9-10H,1,3,5-6H2,(H,18,21)(H,22,23)/t9-,10-/m1/s1
InChIKeyXTSFZFRDSZLZMS-NXEZZACHSA-N
MW364.35 g/mol
LogP1.59
Rot. Bonds5

About (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950144) has the molecular formula C14H15F3N2O4S and a molecular weight of 364.35 g/mol. Its IUPAC name is (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950144
Molecular FormulaC14H15F3N2O4S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC Name(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1
InChIInChI=1S/C14H15F3N2O4S/c15-14(16,17)10-6-19(5-9(10)13(22)23)11(20)1-3-18-12(21)8-2-4-24-7-8/h2,4,7,9-10H,1,3,5-6H2,(H,18,21)(H,22,23)/t9-,10-/m1/s1
InChIKeyXTSFZFRDSZLZMS-NXEZZACHSA-N
XLogP1.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950144) is (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccsc1.
What is the InChIKey of (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XTSFZFRDSZLZMS-NXEZZACHSA-N. The full InChI is InChI=1S/C14H15F3N2O4S/c15-14(16,17)10-6-19(5-9(10)13(22)23)11(20)1-3-18-12(21)8-2-4-24-7-8/h2,4,7,9-10H,1,3,5-6H2,(H,18,21)(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(thiophene-3-carbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).