benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C26H31NO3 — CID 171967441

IUPACbenzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCCCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-2-3-16-29-25-14-12-21(13-15-25)22-17-23-10-7-11-24(18-22)27(23)26(28)30-19-20-8-5-4-6-9-20/h4-6,8-9,12-15,17,23-24H,2-3,7,10-11,16,18-19H2,1H3
InChIKeyVLFHSOMCLOITTN-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.21
Rot. Bonds7

About benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967441) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967441
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namebenzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCCCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-2-3-16-29-25-14-12-21(13-15-25)22-17-23-10-7-11-24(18-22)27(23)26(28)30-19-20-8-5-4-6-9-20/h4-6,8-9,12-15,17,23-24H,2-3,7,10-11,16,18-19H2,1H3
InChIKeyVLFHSOMCLOITTN-UHFFFAOYSA-N
XLogP6.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
9H-fluoren-9-ylmethyl 3-(4-phenylmethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965179
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967022
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967441) is benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CCCCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is VLFHSOMCLOITTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-3-16-29-25-14-12-21(13-15-25)22-17-23-10-7-11-24(18-22)27(23)26(28)30-19-20-8-5-4-6-9-20/h4-6,8-9,12-15,17,23-24H,2-3,7,10-11,16,18-19H2,1H3.
What are the key properties of benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).