(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid

C9H9NO3S — CID 82394638

IUPAC(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@@H](c2cccs2)N1
InChIInChI=1S/C9H9NO3S/c11-7-4-5(9(12)13)8(10-7)6-2-1-3-14-6/h1-3,5,8H,4H2,(H,10,11)(H,12,13)/t5-,8-/m0/s1
InChIKeyAETOOBVUUTWZOH-XNCJUZBTSA-N
MW211.24 g/mol
LogP1.01
Rot. Bonds2

About (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid

(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 82394638) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
PubChem CID82394638
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@@H](c2cccs2)N1
InChIInChI=1S/C9H9NO3S/c11-7-4-5(9(12)13)8(10-7)6-2-1-3-14-6/h1-3,5,8H,4H2,(H,10,11)(H,12,13)/t5-,8-/m0/s1
InChIKeyAETOOBVUUTWZOH-XNCJUZBTSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 112716942
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
2-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 79014995
2-thiophen-2-ylcyclopentane-1-carboxylic acid
CID 81008433
(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 96621498
(3R,4R)-3-hydroxy-4-thiophen-2-ylazetidin-2-one
CID 54262037
3-hydroxy-4-thiophen-2-ylazetidin-2-one
CID 11988427
(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
CID 704705
5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 55271321
(4S,5S)-5-pyridin-3-yl-4-thiophen-2-ylpyrrolidin-2-one
CID 15309314
4-amino-6-thiophen-2-ylpiperidin-2-one
CID 83818747

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid (CID 82394638) is (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid is O=C1C[C@H](C(=O)O)[C@@H](c2cccs2)N1.
What is the InChIKey of (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is AETOOBVUUTWZOH-XNCJUZBTSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-7-4-5(9(12)13)8(10-7)6-2-1-3-14-6/h1-3,5,8H,4H2,(H,10,11)(H,12,13)/t5-,8-/m0/s1.
What are the key properties of (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid?
(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 211.24 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82394638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).