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

C17H19FN2O3 — CID 163394260

IUPAC5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(N2C[C@@H]3CNCC[C@]3(F)C2=O)ccc1C1CC1
InChIInChI=1S/C17H19FN2O3/c18-17-5-6-19-8-11(17)9-20(16(17)23)12-3-4-13(10-1-2-10)14(7-12)15(21)22/h3-4,7,10-11,19H,1-2,5-6,8-9H2,(H,21,22)/t11-,17+/m0/s1
InChIKeyRQQIMEYYTJLAQG-APPDUMDISA-N
MW318.35 g/mol
LogP1.93
Rot. Bonds3

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

5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid (PubChem CID 163394260) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid.

Molecular Properties

Compound Name5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
PubChem CID163394260
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(N2C[C@@H]3CNCC[C@]3(F)C2=O)ccc1C1CC1
InChIInChI=1S/C17H19FN2O3/c18-17-5-6-19-8-11(17)9-20(16(17)23)12-3-4-13(10-1-2-10)14(7-12)15(21)22/h3-4,7,10-11,19H,1-2,5-6,8-9H2,(H,21,22)/t11-,17+/m0/s1
InChIKeyRQQIMEYYTJLAQG-APPDUMDISA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic 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]-2-propan-2-ylbenzoic acid
CID 163394179
4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 167108035
(E)-3-[3-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]phenyl]prop-2-enoic acid
CID 163394349
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
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-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 175467597
4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid
CID 167107840
5-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2,3-dimethylbenzoic acid
CID 167107847
2-cyclopropyl-5-fluorobenzoic acid
CID 62490498
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
4-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
CID 163394180
tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 163394166

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid?
The IUPAC name of 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) is 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid.
What is the SMILES notation for 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid?
The canonical SMILES for 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid is O=C(O)c1cc(N2C[C@@H]3CNCC[C@]3(F)C2=O)ccc1C1CC1.
What is the InChIKey of 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid?
The InChIKey is RQQIMEYYTJLAQG-APPDUMDISA-N. The full InChI is InChI=1S/C17H19FN2O3/c18-17-5-6-19-8-11(17)9-20(16(17)23)12-3-4-13(10-1-2-10)14(7-12)15(21)22/h3-4,7,10-11,19H,1-2,5-6,8-9H2,(H,21,22)/t11-,17+/m0/s1.
What are the key properties of 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid?
5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid has a molecular weight of 318.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid is sourced from PubChem (CID 163394260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).