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

C14H15FN2O3 — CID 167108035

IUPAC4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CNCCC3(F)C2=O)cc1
InChIInChI=1S/C14H15FN2O3/c15-14-5-6-16-7-10(14)8-17(13(14)20)11-3-1-9(2-4-11)12(18)19/h1-4,10,16H,5-8H2,(H,18,19)
InChIKeyGOZOFSBUTHQBCB-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.05
Rot. Bonds2

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

4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid (PubChem CID 167108035) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
PubChem CID167108035
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CNCCC3(F)C2=O)cc1
InChIInChI=1S/C14H15FN2O3/c15-14-5-6-16-7-10(14)8-17(13(14)20)11-3-1-9(2-4-11)12(18)19/h1-4,10,16H,5-8H2,(H,18,19)
InChIKeyGOZOFSBUTHQBCB-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
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CID 95946
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CID 853546
4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
2-Oxindole-5-carboxylic acid
CID 2773318
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 702292
4-(Cyclohexanecarboxamido)benzoic acid
CID 745733
4-(3-(1-Propionylpiperidin-4-yl)ureido)benzoic acid
CID 49783010
4-({4-[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1396331
4-Carboxyphenylglycylaminoacetonitrile
CID 161267

Frequently Asked Questions

What is the IUPAC name of 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The IUPAC name of 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid (CID 167108035) is 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The canonical SMILES for 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid is O=C(O)c1ccc(N2CC3CNCCC3(F)C2=O)cc1.
What is the InChIKey of 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The InChIKey is GOZOFSBUTHQBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-14-5-6-16-7-10(14)8-17(13(14)20)11-3-1-9(2-4-11)12(18)19/h1-4,10,16H,5-8H2,(H,18,19).
What are the key properties of 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid has a molecular weight of 278.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 167108035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).