benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C28H27NO3 — CID 171967107

IUPACbenzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccccc3OCc3ccccc3)CC1CC2
InChIInChI=1S/C28H27NO3/c30-28(32-20-22-11-5-2-6-12-22)29-24-15-16-25(29)18-23(17-24)26-13-7-8-14-27(26)31-19-21-9-3-1-4-10-21/h1-14,17,24-25H,15-16,18-20H2
InChIKeyAPYFHCCJVONPDT-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.22
Rot. Bonds6

About benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967107) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967107
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Namebenzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccccc3OCc3ccccc3)CC1CC2
InChIInChI=1S/C28H27NO3/c30-28(32-20-22-11-5-2-6-12-22)29-24-15-16-25(29)18-23(17-24)26-13-7-8-14-27(26)31-19-21-9-3-1-4-10-21/h1-14,17,24-25H,15-16,18-20H2
InChIKeyAPYFHCCJVONPDT-UHFFFAOYSA-N
XLogP6.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965184
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404
benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 70243109
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969011
benzyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969395
8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967107) is benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccccc3OCc3ccccc3)CC1CC2.
What is the InChIKey of benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is APYFHCCJVONPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c30-28(32-20-22-11-5-2-6-12-22)29-24-15-16-25(29)18-23(17-24)26-13-7-8-14-27(26)31-19-21-9-3-1-4-10-21/h1-14,17,24-25H,15-16,18-20H2.
What are the key properties of benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).