methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H23NO2 — CID 10469187

IUPACmethyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)c1ccc(C2CC3CCC(N3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H23NO2/c1-11(2)12-4-6-13(7-5-12)15-10-14-8-9-16(19-14)17(15)18(20)21-3/h4-7,14-17,19H,1,8-10H2,2-3H3/t14?,15?,16?,17-/m0/s1
InChIKeyFIISMIHWBCMEDD-GZUIOVLMSA-N
MW285.39 g/mol
LogP3.12
Rot. Bonds3

About methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10469187) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10469187
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)c1ccc(C2CC3CCC(N3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H23NO2/c1-11(2)12-4-6-13(7-5-12)15-10-14-8-9-16(19-14)17(15)18(20)21-3/h4-7,14-17,19H,1,8-10H2,2-3H3/t14?,15?,16?,17-/m0/s1
InChIKeyFIISMIHWBCMEDD-GZUIOVLMSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10469187) is methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is C=C(C)c1ccc(C2CC3CCC(N3)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FIISMIHWBCMEDD-GZUIOVLMSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11(2)12-4-6-13(7-5-12)15-10-14-8-9-16(19-14)17(15)18(20)21-3/h4-7,14-17,19H,1,8-10H2,2-3H3/t14?,15?,16?,17-/m0/s1.
What are the key properties of methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10469187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).