2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid

C12H14N2O3S — CID 124780821

IUPAC2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2CN(c3ccsc3)C(=O)[C@@H]2C1
InChIInChI=1S/C12H14N2O3S/c15-11(16)6-13-3-8-4-14(9-1-2-18-7-9)12(17)10(8)5-13/h1-2,7-8,10H,3-6H2,(H,15,16)/t8-,10-/m1/s1
InChIKeyTZWWGIPRZFZOEM-PSASIEDQSA-N
MW266.32 g/mol
LogP0.73
Rot. Bonds3

About 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid

2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid (PubChem CID 124780821) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
PubChem CID124780821
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2CN(c3ccsc3)C(=O)[C@@H]2C1
InChIInChI=1S/C12H14N2O3S/c15-11(16)6-13-3-8-4-14(9-1-2-18-7-9)12(17)10(8)5-13/h1-2,7-8,10H,3-6H2,(H,15,16)/t8-,10-/m1/s1
InChIKeyTZWWGIPRZFZOEM-PSASIEDQSA-N
XLogP0.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid (CID 124780821) is 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid is O=C(O)CN1C[C@@H]2CN(c3ccsc3)C(=O)[C@@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The InChIKey is TZWWGIPRZFZOEM-PSASIEDQSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-11(16)6-13-3-8-4-14(9-1-2-18-7-9)12(17)10(8)5-13/h1-2,7-8,10H,3-6H2,(H,15,16)/t8-,10-/m1/s1.
What are the key properties of 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid has a molecular weight of 266.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-4-oxo-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 124780821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).