2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate

C13H21NO2 — CID 3517032

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CCCN2CCCCC12
InChIInChI=1S/C13H21NO2/c1-2-13(15)16-10-11-6-5-9-14-8-4-3-7-12(11)14/h2,11-12H,1,3-10H2
InChIKeyAFHWXJWAWBDGFQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds3

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate (PubChem CID 3517032) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
PubChem CID3517032
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CCCN2CCCCC12
InChIInChI=1S/C13H21NO2/c1-2-13(15)16-10-11-6-5-9-14-8-4-3-7-12(11)14/h2,11-12H,1,3-10H2
InChIKeyAFHWXJWAWBDGFQ-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate (CID 3517032) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate is C=CC(=O)OCC1CCCN2CCCCC12.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate?
The InChIKey is AFHWXJWAWBDGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-13(15)16-10-11-6-5-9-14-8-4-3-7-12(11)14/h2,11-12H,1,3-10H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate is sourced from PubChem (CID 3517032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).