2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid

C13H17NO4S — CID 69480232

IUPAC2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)C(=O)O[C@@H]1CCN(CCCc2cccs2)C1
InChIInChI=1S/C13H17NO4S/c15-12(16)13(17)18-10-5-7-14(9-10)6-1-3-11-4-2-8-19-11/h2,4,8,10H,1,3,5-7,9H2,(H,15,16)/t10-/m1/s1
InChIKeyVIZHBMVGKHVPAO-SNVBAGLBSA-N
MW283.35 g/mol
LogP1.38
Rot. Bonds5

About 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid

2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid (PubChem CID 69480232) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid
PubChem CID69480232
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)C(=O)O[C@@H]1CCN(CCCc2cccs2)C1
InChIInChI=1S/C13H17NO4S/c15-12(16)13(17)18-10-5-7-14(9-10)6-1-3-11-4-2-8-19-11/h2,4,8,10H,1,3,5-7,9H2,(H,15,16)/t10-/m1/s1
InChIKeyVIZHBMVGKHVPAO-SNVBAGLBSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid (CID 69480232) is 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid is O=C(O)C(=O)O[C@@H]1CCN(CCCc2cccs2)C1.
What is the InChIKey of 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is VIZHBMVGKHVPAO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-12(16)13(17)18-10-5-7-14(9-10)6-1-3-11-4-2-8-19-11/h2,4,8,10H,1,3,5-7,9H2,(H,15,16)/t10-/m1/s1.
What are the key properties of 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid?
2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 69480232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).