ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate

C13H21NO3 — CID 171951436

IUPACethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate
SMILESCCOC(=O)CC=C1CC2COCC(C1)N2C
InChIInChI=1S/C13H21NO3/c1-3-17-13(15)5-4-10-6-11-8-16-9-12(7-10)14(11)2/h4,11-12H,3,5-9H2,1-2H3
InChIKeyQVMAJKXZHTXKDA-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.36
Rot. Bonds3

About ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate

ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate (PubChem CID 171951436) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate
PubChem CID171951436
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate
SMILESCCOC(=O)CC=C1CC2COCC(C1)N2C
InChIInChI=1S/C13H21NO3/c1-3-17-13(15)5-4-10-6-11-8-16-9-12(7-10)14(11)2/h4,11-12H,3,5-9H2,1-2H3
InChIKeyQVMAJKXZHTXKDA-UHFFFAOYSA-N
XLogP1.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate?
The IUPAC name of ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate (CID 171951436) is ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate.
What is the SMILES notation for ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate?
The canonical SMILES for ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate is CCOC(=O)CC=C1CC2COCC(C1)N2C.
What is the InChIKey of ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate?
The InChIKey is QVMAJKXZHTXKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-17-13(15)5-4-10-6-11-8-16-9-12(7-10)14(11)2/h4,11-12H,3,5-9H2,1-2H3.
What are the key properties of ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate?
ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate has a molecular weight of 239.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)propanoate is sourced from PubChem (CID 171951436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).