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

C14H14F2N2O3 — CID 163394305

IUPAC4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C[C@H]3CNCC[C@@]3(F)C2=O)c(F)c1
InChIInChI=1S/C14H14F2N2O3/c15-10-5-8(12(19)20)1-2-11(10)18-7-9-6-17-4-3-14(9,16)13(18)21/h1-2,5,9,17H,3-4,6-7H2,(H,19,20)/t9-,14+/m1/s1
InChIKeyXMCJBSISCMTITF-OTYXRUKQSA-N
MW296.27 g/mol
LogP1.19
Rot. Bonds2

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

4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid (PubChem CID 163394305) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid
PubChem CID163394305
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C[C@H]3CNCC[C@@]3(F)C2=O)c(F)c1
InChIInChI=1S/C14H14F2N2O3/c15-10-5-8(12(19)20)1-2-11(10)18-7-9-6-17-4-3-14(9,16)13(18)21/h1-2,5,9,17H,3-4,6-7H2,(H,19,20)/t9-,14+/m1/s1
InChIKeyXMCJBSISCMTITF-OTYXRUKQSA-N
XLogP1.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 167108035
5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
CID 163394260
4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-propan-2-ylbenzoic acid
CID 163394179
4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 175467597
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
CID 163394285
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid (CID 163394305) is 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(N2C[C@H]3CNCC[C@@]3(F)C2=O)c(F)c1.
What is the InChIKey of 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid?
The InChIKey is XMCJBSISCMTITF-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c15-10-5-8(12(19)20)1-2-11(10)18-7-9-6-17-4-3-14(9,16)13(18)21/h1-2,5,9,17H,3-4,6-7H2,(H,19,20)/t9-,14+/m1/s1.
What are the key properties of 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid?
4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid has a molecular weight of 296.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 163394305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).