methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H23NO2 — CID 69136624

IUPACmethyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=Cc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIInChI=1S/C18H23NO2/c1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3/h4-8,14-17H,1,9-11H2,2-3H3/t14?,15-,16?,17+/m1/s1
InChIKeyWZTGKIRRMQSWDD-MYBQVCMBSA-N
MW285.39 g/mol
LogP3.07
Rot. Bonds3

About methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 69136624) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID69136624
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=Cc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIInChI=1S/C18H23NO2/c1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3/h4-8,14-17H,1,9-11H2,2-3H3/t14?,15-,16?,17+/m1/s1
InChIKeyWZTGKIRRMQSWDD-MYBQVCMBSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 69136624) is methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is C=Cc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1.
What is the InChIKey of methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is WZTGKIRRMQSWDD-MYBQVCMBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3/h4-8,14-17H,1,9-11H2,2-3H3/t14?,15-,16?,17+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 69136624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).