(2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane

C16H20ClN — CID 15679192

IUPAC(2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane
SMILESC=C[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIInChI=1S/C16H20ClN/c1-3-14-15(11-4-6-12(17)7-5-11)10-13-8-9-16(14)18(13)2/h3-7,13-16H,1,8-10H2,2H3/t13?,14-,15+,16?/m0/s1
InChIKeyIABCSXAJRAMENM-PWUWZPNHSA-N
MW261.80 g/mol
LogP4.09
Rot. Bonds2

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

(2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 15679192) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID15679192
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane
SMILESC=C[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIInChI=1S/C16H20ClN/c1-3-14-15(11-4-6-12(17)7-5-11)10-13-8-9-16(14)18(13)2/h3-7,13-16H,1,8-10H2,2H3/t13?,14-,15+,16?/m0/s1
InChIKeyIABCSXAJRAMENM-PWUWZPNHSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane (CID 15679192) is (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane is C=C[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is IABCSXAJRAMENM-PWUWZPNHSA-N. The full InChI is InChI=1S/C16H20ClN/c1-3-14-15(11-4-6-12(17)7-5-11)10-13-8-9-16(14)18(13)2/h3-7,13-16H,1,8-10H2,2H3/t13?,14-,15+,16?/m0/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane?
(2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 261.80 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-2-ethenyl-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 15679192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).