methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate

C13H21NO2 — CID 16744516

IUPACmethyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate
SMILESCOC(=O)/C1=C/CCCC2CCCCN2C1
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-6-2-3-7-12-8-4-5-9-14(12)10-11/h6,12H,2-5,7-10H2,1H3/b11-6+
InChIKeyYLTMXGVEYYVZFK-IZZDOVSWSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds1

About methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate

methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate (PubChem CID 16744516) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate
PubChem CID16744516
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate
SMILESCOC(=O)/C1=C/CCCC2CCCCN2C1
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-6-2-3-7-12-8-4-5-9-14(12)10-11/h6,12H,2-5,7-10H2,1H3/b11-6+
InChIKeyYLTMXGVEYYVZFK-IZZDOVSWSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate?
The IUPAC name of methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate (CID 16744516) is methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate.
What is the SMILES notation for methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate?
The canonical SMILES for methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate is COC(=O)/C1=C/CCCC2CCCCN2C1.
What is the InChIKey of methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate?
The InChIKey is YLTMXGVEYYVZFK-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H21NO2/c1-16-13(15)11-6-2-3-7-12-8-4-5-9-14(12)10-11/h6,12H,2-5,7-10H2,1H3/b11-6+.
What are the key properties of methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate?
methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate is sourced from PubChem (CID 16744516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).