2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid

C8H14N2O2 — CID 22633033

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
SMILESO=C(O)N1CCCC2CNCC21
InChIInChI=1S/C8H14N2O2/c11-8(12)10-3-1-2-6-4-9-5-7(6)10/h6-7,9H,1-5H2,(H,11,12)
InChIKeyPXASBZFKPOKPEM-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.35
Rot. Bonds

About 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid (PubChem CID 22633033) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
PubChem CID22633033
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
SMILESO=C(O)N1CCCC2CNCC21
InChIInChI=1S/C8H14N2O2/c11-8(12)10-3-1-2-6-4-9-5-7(6)10/h6-7,9H,1-5H2,(H,11,12)
InChIKeyPXASBZFKPOKPEM-UHFFFAOYSA-N
XLogP0.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,2,2-trifluoroethanone
CID 102679386
N-ethyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680559
(7aR)-1-prop-1-en-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 153393083
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680557
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[(2S)-oxolan-2-yl]methanone
CID 102679333
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)methanone
CID 102679060
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 57481548
(2S)-2-piperidin-4-ylpyrrolidine-1-carboxylic acid
CID 134348850
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 134496171
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
CID 102679446

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid (CID 22633033) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid is O=C(O)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid?
The InChIKey is PXASBZFKPOKPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-8(12)10-3-1-2-6-4-9-5-7(6)10/h6-7,9H,1-5H2,(H,11,12).
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 22633033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).