(3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate

C9H11NO2S — CID 11885557

IUPAC(3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccsc1
InChIInChI=1S/C9H11NO2S/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m0/s1
InChIKeyQJBJLPGQLUJIES-JGVFFNPUSA-N
MW197.26 g/mol
LogP-1.23
Rot. Bonds2

About (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate

(3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate (PubChem CID 11885557) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate
PubChem CID11885557
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccsc1
InChIInChI=1S/C9H11NO2S/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m0/s1
InChIKeyQJBJLPGQLUJIES-JGVFFNPUSA-N
XLogP-1.23
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate?
The IUPAC name of (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate (CID 11885557) is (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate is O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccsc1.
What is the InChIKey of (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate?
The InChIKey is QJBJLPGQLUJIES-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate?
(3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate has a molecular weight of 197.26 g/mol, XLogP of -1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 11885557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).