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

C23H25NO3 — CID 171969101

IUPACbenzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1cccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25NO3/c1-26-22-12-5-9-18(15-22)19-13-20-10-6-11-21(14-19)24(20)23(25)27-16-17-7-3-2-4-8-17/h2-5,7-9,12-13,15,20-21H,6,10-11,14,16H2,1H3
InChIKeyAKUNMDKUUMQBEI-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.04
Rot. Bonds4

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

benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969101) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969101
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namebenzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1cccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25NO3/c1-26-22-12-5-9-18(15-22)19-13-20-10-6-11-21(14-19)24(20)23(25)27-16-17-7-3-2-4-8-17/h2-5,7-9,12-13,15,20-21H,6,10-11,14,16H2,1H3
InChIKeyAKUNMDKUUMQBEI-UHFFFAOYSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
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-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967849
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969693

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969101) is benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COc1cccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is AKUNMDKUUMQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-26-22-12-5-9-18(15-22)19-13-20-10-6-11-21(14-19)24(20)23(25)27-16-17-7-3-2-4-8-17/h2-5,7-9,12-13,15,20-21H,6,10-11,14,16H2,1H3.
What are the key properties of benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).