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

C18H23NO3 — CID 166633199

IUPACethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2
InChIInChI=1S/C18H23NO3/c1-2-22-17(21)12-15-16-7-4-8-18(15,9-10-19-16)13-5-3-6-14(20)11-13/h3,5-6,11-12,16,19-20H,2,4,7-10H2,1H3/b15-12+/t16-,18-/m0/s1
InChIKeyCERQQXVWKFJWFS-QUJHGWJTSA-N
MW301.39 g/mol
LogP2.67
Rot. Bonds3

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

ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate (PubChem CID 166633199) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
PubChem CID166633199
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2
InChIInChI=1S/C18H23NO3/c1-2-22-17(21)12-15-16-7-4-8-18(15,9-10-19-16)13-5-3-6-14(20)11-13/h3,5-6,11-12,16,19-20H,2,4,7-10H2,1H3/b15-12+/t16-,18-/m0/s1
InChIKeyCERQQXVWKFJWFS-QUJHGWJTSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate (CID 166633199) is ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate is CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2.
What is the InChIKey of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
The InChIKey is CERQQXVWKFJWFS-QUJHGWJTSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-22-17(21)12-15-16-7-4-8-18(15,9-10-19-16)13-5-3-6-14(20)11-13/h3,5-6,11-12,16,19-20H,2,4,7-10H2,1H3/b15-12+/t16-,18-/m0/s1.
What are the key properties of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate has a molecular weight of 301.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate is sourced from PubChem (CID 166633199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).