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

C24H27NO3 — CID 171968197

IUPACbenzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C24H27NO3/c1-17-13-19(11-12-23(17)27-2)20-14-21-9-6-10-22(15-20)25(21)24(26)28-16-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-22H,6,9-10,15-16H2,1-2H3
InChIKeyKAKWFFWPZXDTTE-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.35
Rot. Bonds4

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

benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171968197) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171968197
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Namebenzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C24H27NO3/c1-17-13-19(11-12-23(17)27-2)20-14-21-9-6-10-22(15-20)25(21)24(26)28-16-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-22H,6,9-10,15-16H2,1-2H3
InChIKeyKAKWFFWPZXDTTE-UHFFFAOYSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967166
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
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-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967022
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171968197) is benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is KAKWFFWPZXDTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17-13-19(11-12-23(17)27-2)20-14-21-9-6-10-22(15-20)25(21)24(26)28-16-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-22H,6,9-10,15-16H2,1-2H3.
What are the key properties of benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171968197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).