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

C15H17FN2O3 — CID 97401883

IUPAC2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C15H17FN2O3/c16-12-3-1-2-10(4-12)5-18-7-11-6-17(9-14(19)20)8-13(11)15(18)21/h1-4,11,13H,5-9H2,(H,19,20)/t11-,13-/m0/s1
InChIKeyPQHOTQBJZUXOTB-AAEUAGOBSA-N
MW292.31 g/mol
LogP0.80
Rot. Bonds4

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

2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid (PubChem CID 97401883) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
PubChem CID97401883
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C15H17FN2O3/c16-12-3-1-2-10(4-12)5-18-7-11-6-17(9-14(19)20)8-13(11)15(18)21/h1-4,11,13H,5-9H2,(H,19,20)/t11-,13-/m0/s1
InChIKeyPQHOTQBJZUXOTB-AAEUAGOBSA-N
XLogP0.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-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-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid (CID 97401883) is 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid is O=C(O)CN1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The InChIKey is PQHOTQBJZUXOTB-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H17FN2O3/c16-12-3-1-2-10(4-12)5-18-7-11-6-17(9-14(19)20)8-13(11)15(18)21/h1-4,11,13H,5-9H2,(H,19,20)/t11-,13-/m0/s1.
What are the key properties of 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid has a molecular weight of 292.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 97401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).