methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C23H25NO3 — CID 46904723

IUPACmethyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C23H25NO3/c1-24-17-12-13-20(24)22(23(25)26-2)19(14-17)18-10-6-7-11-21(18)27-15-16-8-4-3-5-9-16/h3-11,17,20H,12-15H2,1-2H3/t17-,20+/m0/s1
InChIKeyPSLJJDUINUJBME-FXAWDEMLSA-N
MW363.46 g/mol
LogP4.06
Rot. Bonds5

About methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 46904723) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID46904723
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C23H25NO3/c1-24-17-12-13-20(24)22(23(25)26-2)19(14-17)18-10-6-7-11-21(18)27-15-16-8-4-3-5-9-16/h3-11,17,20H,12-15H2,1-2H3/t17-,20+/m0/s1
InChIKeyPSLJJDUINUJBME-FXAWDEMLSA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 46904723) is methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PSLJJDUINUJBME-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H25NO3/c1-24-17-12-13-20(24)22(23(25)26-2)19(14-17)18-10-6-7-11-21(18)27-15-16-8-4-3-5-9-16/h3-11,17,20H,12-15H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-methyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 46904723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).