(3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H15F3N2O3S — CID 122014676

IUPAC(3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCc2ccc3sccc3c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3S/c17-16(18,19)12-8-21(7-11(12)14(22)23)15(24)20-6-9-1-2-13-10(5-9)3-4-25-13/h1-5,11-12H,6-8H2,(H,20,24)(H,22,23)/t11-,12-/m1/s1
InChIKeyGUDJLOWRZIDTPQ-VXGBXAGGSA-N
MW372.37 g/mol
LogP3.31
Rot. Bonds3

About (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014676) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014676
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name(3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCc2ccc3sccc3c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3S/c17-16(18,19)12-8-21(7-11(12)14(22)23)15(24)20-6-9-1-2-13-10(5-9)3-4-25-13/h1-5,11-12H,6-8H2,(H,20,24)(H,22,23)/t11-,12-/m1/s1
InChIKeyGUDJLOWRZIDTPQ-VXGBXAGGSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014676) is (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCc2ccc3sccc3c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GUDJLOWRZIDTPQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c17-16(18,19)12-8-21(7-11(12)14(22)23)15(24)20-6-9-1-2-13-10(5-9)3-4-25-13/h1-5,11-12H,6-8H2,(H,20,24)(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-benzothiophen-5-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).