methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

C17H24ClNO3 — CID 44588188

IUPACmethyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-18-12-6-9-15(18)16(17(19)21-3)14(10-12)11-4-7-13(20-2)8-5-11;/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3;1H/t12-,14-,15-,16+;/m1./s1
InChIKeyWCTHXORWWZOJGX-HHZCPPTISA-N
MW325.84 g/mol
LogP2.86
Rot. Bonds3

About methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 44588188) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID44588188
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Namemethyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-18-12-6-9-15(18)16(17(19)21-3)14(10-12)11-4-7-13(20-2)8-5-11;/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3;1H/t12-,14-,15-,16+;/m1./s1
InChIKeyWCTHXORWWZOJGX-HHZCPPTISA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 44588188) is methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C.Cl.
What is the InChIKey of methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is WCTHXORWWZOJGX-HHZCPPTISA-N. The full InChI is InChI=1S/C17H23NO3.ClH/c1-18-12-6-9-15(18)16(17(19)21-3)14(10-12)11-4-7-13(20-2)8-5-11;/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3;1H/t12-,14-,15-,16+;/m1./s1.
What are the key properties of methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 44588188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).