(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride

C17H21Cl2NO2 — CID 131882601

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride
SMILESC=C(C(=O)OC1CC2CCC(C1)N2C)c1cccc(Cl)c1.Cl
InChIInChI=1S/C17H20ClNO2.ClH/c1-11(12-4-3-5-13(18)8-12)17(20)21-16-9-14-6-7-15(10-16)19(14)2;/h3-5,8,14-16H,1,6-7,9-10H2,2H3;1H
InChIKeyNNYJOYIOFGFCFP-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.94
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride (PubChem CID 131882601) has the molecular formula C17H21Cl2NO2 and a molecular weight of 342.27 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride
PubChem CID131882601
Molecular FormulaC17H21Cl2NO2
Molecular Weight342.27 g/mol
Exact Mass341.09
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride
SMILESC=C(C(=O)OC1CC2CCC(C1)N2C)c1cccc(Cl)c1.Cl
InChIInChI=1S/C17H20ClNO2.ClH/c1-11(12-4-3-5-13(18)8-12)17(20)21-16-9-14-6-7-15(10-16)19(14)2;/h3-5,8,14-16H,1,6-7,9-10H2,2H3;1H
InChIKeyNNYJOYIOFGFCFP-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.94
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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Related Compounds

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride
CID 21118681
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
CID 20838551
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride
CID 46780466
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
CID 20838560
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride
CID 6445001
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate
CID 20840882
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride (CID 131882601) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride is C=C(C(=O)OC1CC2CCC(C1)N2C)c1cccc(Cl)c1.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride?
The InChIKey is NNYJOYIOFGFCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2.ClH/c1-11(12-4-3-5-13(18)8-12)17(20)21-16-9-14-6-7-15(10-16)19(14)2;/h3-5,8,14-16H,1,6-7,9-10H2,2H3;1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride has a molecular weight of 342.27 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-chlorophenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 131882601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).