4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid

C15H20N2O2 — CID 102682300

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)12-5-3-11(4-6-12)8-17-9-13-2-1-7-16-14(13)10-17/h3-6,13-14,16H,1-2,7-10H2,(H,18,19)
InChIKeyJVBPVGAPKCDKIM-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.57
Rot. Bonds3

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid (PubChem CID 102682300) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
PubChem CID102682300
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)12-5-3-11(4-6-12)8-17-9-13-2-1-7-16-14(13)10-17/h3-6,13-14,16H,1-2,7-10H2,(H,18,19)
InChIKeyJVBPVGAPKCDKIM-UHFFFAOYSA-N
XLogP1.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid with MolForge

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Related Compounds

6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide
CID 102678701
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
6-[[4-(difluoromethoxy)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678241
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678584
1-[(4-iodophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 65476831
(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113451676
(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103886958
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid (CID 102682300) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CC3CCCNC3C2)cc1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid?
The InChIKey is JVBPVGAPKCDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)12-5-3-11(4-6-12)8-17-9-13-2-1-7-16-14(13)10-17/h3-6,13-14,16H,1-2,7-10H2,(H,18,19).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid is sourced from PubChem (CID 102682300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).