methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate

C13H21NO3 — CID 12581471

IUPACmethyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate
SMILESCCC1C2CCN(C)C1OC(C)=C2C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-9-10-6-7-14(3)12(9)17-8(2)11(10)13(15)16-4/h9-10,12H,5-7H2,1-4H3
InChIKeyDHMWVWQPPQJVBA-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.77
Rot. Bonds2

About methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate

methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate (PubChem CID 12581471) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate
PubChem CID12581471
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate
SMILESCCC1C2CCN(C)C1OC(C)=C2C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-9-10-6-7-14(3)12(9)17-8(2)11(10)13(15)16-4/h9-10,12H,5-7H2,1-4H3
InChIKeyDHMWVWQPPQJVBA-UHFFFAOYSA-N
XLogP1.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate?
The IUPAC name of methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate (CID 12581471) is methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate.
What is the SMILES notation for methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate?
The canonical SMILES for methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate is CCC1C2CCN(C)C1OC(C)=C2C(=O)OC.
What is the InChIKey of methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate?
The InChIKey is DHMWVWQPPQJVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-9-10-6-7-14(3)12(9)17-8(2)11(10)13(15)16-4/h9-10,12H,5-7H2,1-4H3.
What are the key properties of methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate?
methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-ethyl-3,8-dimethyl-2-oxa-8-azabicyclo[3.3.1]non-3-ene-4-carboxylate is sourced from PubChem (CID 12581471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).