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

C8H14N2O2 — CID 83816195

IUPAC2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1CNC2CNCC2C1
InChIInChI=1S/C8H14N2O2/c11-8(12)6-1-5-2-9-4-7(5)10-3-6/h5-7,9-10H,1-4H2,(H,11,12)
InChIKeyCHOHAXZLXGWKHV-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.73
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 83816195) 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-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID83816195
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1CNC2CNCC2C1
InChIInChI=1S/C8H14N2O2/c11-8(12)6-1-5-2-9-4-7(5)10-3-6/h5-7,9-10H,1-4H2,(H,11,12)
InChIKeyCHOHAXZLXGWKHV-UHFFFAOYSA-N
XLogP-0.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid
CID 83817432
(5S)-5-aminopiperidine-3-carboxylic acid
CID 66697162
6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid
CID 83916849
(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 174521109
5-(4-propan-2-ylcyclohexyl)piperidine-3-carboxylic acid
CID 165455355
(3S,5R)-5-fluoropiperidine-3-carboxylic acid
CID 45090389
5-(2-methyloxan-4-yl)piperidine-3-carboxylic acid
CID 165449963
(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid
CID 175775503
6-cyclohexylpiperidine-3-carboxylic acid
CID 83916848
5-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 165455349
(3R,5S,6S)-5,6-dimethylpiperidine-3-carboxylic acid
CID 178194412
(3R,5S)-5-propan-2-ylpyrrolidine-3-carboxylic acid
CID 96735721

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid (CID 83816195) is 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid is O=C(O)C1CNC2CNCC2C1.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is CHOHAXZLXGWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-8(12)6-1-5-2-9-4-7(5)10-3-6/h5-7,9-10H,1-4H2,(H,11,12).
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid?
2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of -0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 83816195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).