[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride

C17H22ClNO2 — CID 21118681

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride
SMILESC=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1.Cl
InChIInChI=1S/C17H21NO2.ClH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2;/h3-7,14-16H,1,8-11H2,2H3;1H/t14-,15+,16?;
InChIKeyRALAARQREFCZJO-JXMYBXCISA-N
MW307.82 g/mol
LogP3.29
Rot. Bonds3

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride (PubChem CID 21118681) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride
PubChem CID21118681
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride
SMILESC=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1.Cl
InChIInChI=1S/C17H21NO2.ClH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2;/h3-7,14-16H,1,8-11H2,2H3;1H/t14-,15+,16?;
InChIKeyRALAARQREFCZJO-JXMYBXCISA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride (CID 21118681) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride is C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1.Cl.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride?
The InChIKey is RALAARQREFCZJO-JXMYBXCISA-N. The full InChI is InChI=1S/C17H21NO2.ClH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2;/h3-7,14-16H,1,8-11H2,2H3;1H/t14-,15+,16?;.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride has a molecular weight of 307.82 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride is sourced from PubChem (CID 21118681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).