methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate

C17H19NO2 — CID 15309063

IUPACmethyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate
SMILESCOC(=O)[C@]12[C@H]3C=C[C@H](CC3)N1[C@@H]2c1ccc(C)cc1
InChIInChI=1S/C17H19NO2/c1-11-3-5-12(6-4-11)15-17(16(19)20-2)13-7-9-14(10-8-13)18(15)17/h3-7,9,13-15H,8,10H2,1-2H3/t13-,14+,15+,17+,18?/m0/s1
InChIKeyZCDSBXIMRONXHJ-KSHGBIATSA-N
MW269.34 g/mol
LogP2.61
Rot. Bonds2

About methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate

methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate (PubChem CID 15309063) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate
PubChem CID15309063
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Namemethyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate
SMILESCOC(=O)[C@]12[C@H]3C=C[C@H](CC3)N1[C@@H]2c1ccc(C)cc1
InChIInChI=1S/C17H19NO2/c1-11-3-5-12(6-4-11)15-17(16(19)20-2)13-7-9-14(10-8-13)18(15)17/h3-7,9,13-15H,8,10H2,1-2H3/t13-,14+,15+,17+,18?/m0/s1
InChIKeyZCDSBXIMRONXHJ-KSHGBIATSA-N
XLogP2.61
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate 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 methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate (CID 15309063) is methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate is COC(=O)[C@]12[C@H]3C=C[C@H](CC3)N1[C@@H]2c1ccc(C)cc1.
What is the InChIKey of methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate?
The InChIKey is ZCDSBXIMRONXHJ-KSHGBIATSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-3-5-12(6-4-11)15-17(16(19)20-2)13-7-9-14(10-8-13)18(15)17/h3-7,9,13-15H,8,10H2,1-2H3/t13-,14+,15+,17+,18?/m0/s1.
What are the key properties of methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate?
methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5R)-3-(4-methylphenyl)-2-azatricyclo[3.2.2.02,4]non-6-ene-4-carboxylate is sourced from PubChem (CID 15309063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).