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

C19H28ClNO3 — CID 44588016

IUPACpropan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-12(2)23-19(21)18-16(11-14-7-10-17(18)20(14)3)13-5-8-15(22-4)9-6-13;/h5-6,8-9,12,14,16-18H,7,10-11H2,1-4H3;1H/t14-,16-,17-,18+;/m1./s1
InChIKeyCACJRDOFRVCXPK-WIOPOQQRSA-N
MW353.89 g/mol
LogP3.63
Rot. Bonds4

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

propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 44588016) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID44588016
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Namepropan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-12(2)23-19(21)18-16(11-14-7-10-17(18)20(14)3)13-5-8-15(22-4)9-6-13;/h5-6,8-9,12,14,16-18H,7,10-11H2,1-4H3;1H/t14-,16-,17-,18+;/m1./s1
InChIKeyCACJRDOFRVCXPK-WIOPOQQRSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 44588016) is propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.Cl.
What is the InChIKey of propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is CACJRDOFRVCXPK-WIOPOQQRSA-N. The full InChI is InChI=1S/C19H27NO3.ClH/c1-12(2)23-19(21)18-16(11-14-7-10-17(18)20(14)3)13-5-8-15(22-4)9-6-13;/h5-6,8-9,12,14,16-18H,7,10-11H2,1-4H3;1H/t14-,16-,17-,18+;/m1./s1.
What are the key properties of propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 44588016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).