[6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride

C17H22ClNO3 — CID 67869687

IUPAC[6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride
SMILESCOc1ccc(C2=CCN3CCC(OC(C)=O)C2C3)cc1.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-12(19)21-17-8-10-18-9-7-15(16(17)11-18)13-3-5-14(20-2)6-4-13;/h3-7,16-17H,8-11H2,1-2H3;1H
InChIKeyVWIDNGSSVRAGQL-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.77
Rot. Bonds3

About [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride

[6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride (PubChem CID 67869687) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride
PubChem CID67869687
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride
SMILESCOc1ccc(C2=CCN3CCC(OC(C)=O)C2C3)cc1.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-12(19)21-17-8-10-18-9-7-15(16(17)11-18)13-3-5-14(20-2)6-4-13;/h3-7,16-17H,8-11H2,1-2H3;1H
InChIKeyVWIDNGSSVRAGQL-UHFFFAOYSA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate
CID 6425248
1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 2929374
1-[4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]ethanone
CID 56813543
1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate
CID 59291573
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
1-azabicyclo[3.2.2]nonan-4-yl acetate
CID 118254768
1,4-diazabicyclo[3.2.1]octan-4-yl-(4-methoxyphenyl)methanone
CID 11608465
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl] acetate
CID 46898261
1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-methoxyphenyl)methanone
CID 10355250
(4S)-1-cyclopropyl-4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 94208971
[(3S)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-3-yl] acetate
CID 162415715
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride?
The IUPAC name of [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride (CID 67869687) is [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride.
What is the SMILES notation for [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride?
The canonical SMILES for [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride is COc1ccc(C2=CCN3CCC(OC(C)=O)C2C3)cc1.Cl.
What is the InChIKey of [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride?
The InChIKey is VWIDNGSSVRAGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.ClH/c1-12(19)21-17-8-10-18-9-7-15(16(17)11-18)13-3-5-14(20-2)6-4-13;/h3-7,16-17H,8-11H2,1-2H3;1H.
What are the key properties of [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride?
[6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride is sourced from PubChem (CID 67869687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).