ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate

C13H21NO2 — CID 10421155

IUPACethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2CCC[C@@H](C1)N2C
InChIInChI=1S/C13H21NO2/c1-3-16-13(15)9-10-7-11-5-4-6-12(8-10)14(11)2/h9,11-12H,3-8H2,1-2H3/b10-9-/t11-,12+/m0/s1
InChIKeyVMCMASWHPAVPJN-QMZLHQMTSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds2

About ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate

ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate (PubChem CID 10421155) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate
PubChem CID10421155
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2CCC[C@@H](C1)N2C
InChIInChI=1S/C13H21NO2/c1-3-16-13(15)9-10-7-11-5-4-6-12(8-10)14(11)2/h9,11-12H,3-8H2,1-2H3/b10-9-/t11-,12+/m0/s1
InChIKeyVMCMASWHPAVPJN-QMZLHQMTSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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 ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate (CID 10421155) is ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate is CCOC(=O)/C=C1\C[C@H]2CCC[C@@H](C1)N2C.
What is the InChIKey of ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate?
The InChIKey is VMCMASWHPAVPJN-QMZLHQMTSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-16-13(15)9-10-7-11-5-4-6-12(8-10)14(11)2/h9,11-12H,3-8H2,1-2H3/b10-9-/t11-,12+/m0/s1.
What are the key properties of ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate?
ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate has a molecular weight of 223.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]acetate is sourced from PubChem (CID 10421155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).