4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid

C17H21FN2O3 — CID 163394157

IUPAC4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(C(=O)O)ccc1N1C[C@@H]2CNCC[C@]2(F)C1=O
InChIInChI=1S/C17H21FN2O3/c1-10(2)13-7-11(15(21)22)3-4-14(13)20-9-12-8-19-6-5-17(12,18)16(20)23/h3-4,7,10,12,19H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyKWINZLAWMRRBEN-YVEFUNNKSA-N
MW320.36 g/mol
LogP2.17
Rot. Bonds3

About 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid

4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid (PubChem CID 163394157) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid
PubChem CID163394157
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(C(=O)O)ccc1N1C[C@@H]2CNCC[C@]2(F)C1=O
InChIInChI=1S/C17H21FN2O3/c1-10(2)13-7-11(15(21)22)3-4-14(13)20-9-12-8-19-6-5-17(12,18)16(20)23/h3-4,7,10,12,19H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyKWINZLAWMRRBEN-YVEFUNNKSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid?
The IUPAC name of 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid (CID 163394157) is 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid is CC(C)c1cc(C(=O)O)ccc1N1C[C@@H]2CNCC[C@]2(F)C1=O.
What is the InChIKey of 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid?
The InChIKey is KWINZLAWMRRBEN-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-10(2)13-7-11(15(21)22)3-4-14(13)20-9-12-8-19-6-5-17(12,18)16(20)23/h3-4,7,10,12,19H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,17+/m0/s1.
What are the key properties of 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid?
4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid has a molecular weight of 320.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 163394157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).