2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid

C10H15NO3 — CID 70595722

IUPAC2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid
SMILESO=C(O)C1C(=O)CCN2CCCCC12
InChIInChI=1S/C10H15NO3/c12-8-4-6-11-5-2-1-3-7(11)9(8)10(13)14/h7,9H,1-6H2,(H,13,14)
InChIKeyBMVMFQMYFNJMHR-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.51
Rot. Bonds1

About 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid

2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid (PubChem CID 70595722) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid
PubChem CID70595722
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid
SMILESO=C(O)C1C(=O)CCN2CCCCC12
InChIInChI=1S/C10H15NO3/c12-8-4-6-11-5-2-1-3-7(11)9(8)10(13)14/h7,9H,1-6H2,(H,13,14)
InChIKeyBMVMFQMYFNJMHR-UHFFFAOYSA-N
XLogP0.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 12305118
CID 12305118
CID 13631244
CID 13631244
CID 19886281
CID 19886281
CID 20187418
CID 20187418
CID 23296137
CID 23296137
CID 51051804
CID 51051804
CID 66822367
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CID 70109384
CID 70109384

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid?
The IUPAC name of 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid (CID 70595722) is 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid.
What is the SMILES notation for 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid?
The canonical SMILES for 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid is O=C(O)C1C(=O)CCN2CCCCC12.
What is the InChIKey of 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid?
The InChIKey is BMVMFQMYFNJMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c12-8-4-6-11-5-2-1-3-7(11)9(8)10(13)14/h7,9H,1-6H2,(H,13,14).
What are the key properties of 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid?
2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid is sourced from PubChem (CID 70595722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).