methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate

C17H21NO2 — CID 146258576

IUPACmethyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate
SMILESCOC(=O)C1C(c2ccc(C)cc2)CC23CCC2NC13
InChIInChI=1S/C17H21NO2/c1-10-3-5-11(6-4-10)12-9-17-8-7-13(17)18-15(17)14(12)16(19)20-2/h3-6,12-15,18H,7-9H2,1-2H3
InChIKeyGKCLNLMCMVFYMU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.39
Rot. Bonds2

About methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate

methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate (PubChem CID 146258576) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate
PubChem CID146258576
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate
SMILESCOC(=O)C1C(c2ccc(C)cc2)CC23CCC2NC13
InChIInChI=1S/C17H21NO2/c1-10-3-5-11(6-4-10)12-9-17-8-7-13(17)18-15(17)14(12)16(19)20-2/h3-6,12-15,18H,7-9H2,1-2H3
InChIKeyGKCLNLMCMVFYMU-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate
CID 22896851
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
CID 71606636
methyl 5-(4-methylphenyl)pyrazolidine-3-carboxylate
CID 71651121
2-(4-methylphenyl)cyclobutan-1-ol
CID 126971920
methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10469187
dimethyl (1R,4R,5S,6S,8S)-1,11,11-trimethyl-6-(4-methylphenyl)-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5-dicarboxylate
CID 100942814
dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
CID 71606638
methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14930271
2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922
methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170988

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate?
The IUPAC name of methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate (CID 146258576) is methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate.
What is the SMILES notation for methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate?
The canonical SMILES for methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate is COC(=O)C1C(c2ccc(C)cc2)CC23CCC2NC13.
What is the InChIKey of methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate?
The InChIKey is GKCLNLMCMVFYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-10-3-5-11(6-4-10)12-9-17-8-7-13(17)18-15(17)14(12)16(19)20-2/h3-6,12-15,18H,7-9H2,1-2H3.
What are the key properties of methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate?
methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate is sourced from PubChem (CID 146258576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).