methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate

C17H21NO3 — CID 171951560

IUPACmethyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate
SMILESCOC(=O)C=C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H21NO3/c1-20-17(19)9-14-7-15-11-21-12-16(8-14)18(15)10-13-5-3-2-4-6-13/h2-6,9,15-16H,7-8,10-12H2,1H3
InChIKeyLTRVHSSFCDHKLY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate

methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate (PubChem CID 171951560) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate
PubChem CID171951560
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate
SMILESCOC(=O)C=C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H21NO3/c1-20-17(19)9-14-7-15-11-21-12-16(8-14)18(15)10-13-5-3-2-4-6-13/h2-6,9,15-16H,7-8,10-12H2,1H3
InChIKeyLTRVHSSFCDHKLY-UHFFFAOYSA-N
XLogP2.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate?
The IUPAC name of methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate (CID 171951560) is methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate.
What is the SMILES notation for methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate?
The canonical SMILES for methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate is COC(=O)C=C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate?
The InChIKey is LTRVHSSFCDHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-17(19)9-14-7-15-11-21-12-16(8-14)18(15)10-13-5-3-2-4-6-13/h2-6,9,15-16H,7-8,10-12H2,1H3.
What are the key properties of methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate?
methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate has a molecular weight of 287.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate is sourced from PubChem (CID 171951560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).