3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid

C8H12N2O3 — CID 69198857

IUPAC3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
SMILESO=C1NCC2CCN(C(=O)O)CC12
InChIInChI=1S/C8H12N2O3/c11-7-6-4-10(8(12)13)2-1-5(6)3-9-7/h5-6H,1-4H2,(H,9,11)(H,12,13)
InChIKeyHSKYUGYSWLHKOO-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.27
Rot. Bonds

About 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid

3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid (PubChem CID 69198857) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
PubChem CID69198857
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
SMILESO=C1NCC2CCN(C(=O)O)CC12
InChIInChI=1S/C8H12N2O3/c11-7-6-4-10(8(12)13)2-1-5(6)3-9-7/h5-6H,1-4H2,(H,9,11)(H,12,13)
InChIKeyHSKYUGYSWLHKOO-UHFFFAOYSA-N
XLogP-0.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid (CID 69198857) is 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid is O=C1NCC2CCN(C(=O)O)CC12.
What is the InChIKey of 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The InChIKey is HSKYUGYSWLHKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-7-6-4-10(8(12)13)2-1-5(6)3-9-7/h5-6H,1-4H2,(H,9,11)(H,12,13).
What are the key properties of 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 69198857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).