ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate

C12H21NO2 — CID 68891069

IUPACethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
SMILESCCOC(=O)C1CCCC2CCCCN21
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)11-8-5-7-10-6-3-4-9-13(10)11/h10-11H,2-9H2,1H3
InChIKeyKGRRQJVRZMPDFF-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.96
Rot. Bonds2

About ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate

ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate (PubChem CID 68891069) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
PubChem CID68891069
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
SMILESCCOC(=O)C1CCCC2CCCCN21
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)11-8-5-7-10-6-3-4-9-13(10)11/h10-11H,2-9H2,1H3
InChIKeyKGRRQJVRZMPDFF-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate?
The IUPAC name of ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate (CID 68891069) is ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate.
What is the SMILES notation for ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate?
The canonical SMILES for ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate is CCOC(=O)C1CCCC2CCCCN21.
What is the InChIKey of ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate?
The InChIKey is KGRRQJVRZMPDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-15-12(14)11-8-5-7-10-6-3-4-9-13(10)11/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate?
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate is sourced from PubChem (CID 68891069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).