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

C17H24ClNO2 — CID 90680162

IUPACmethyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-18-13-8-9-16(18)14(15(11-13)17(19)20-2)10-12-6-4-3-5-7-12;/h3-7,13-16H,8-11H2,1-2H3;1H/t13-,14+,15+,16-;/m1./s1
InChIKeyFNCXZUSJHNSJTP-PGQIENJJSA-N
MW309.84 g/mol
LogP2.92
Rot. Bonds3

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

methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 90680162) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID90680162
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Namemethyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-18-13-8-9-16(18)14(15(11-13)17(19)20-2)10-12-6-4-3-5-7-12;/h3-7,13-16H,8-11H2,1-2H3;1H/t13-,14+,15+,16-;/m1./s1
InChIKeyFNCXZUSJHNSJTP-PGQIENJJSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride with MolForge

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Related Compounds

(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 70607420
methyl 8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22944649
methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 21152751
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11054920
methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3052072
methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3051997
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11033567
1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
CID 90680157
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 90680162) is methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1Cc1ccccc1)N2C.Cl.
What is the InChIKey of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is FNCXZUSJHNSJTP-PGQIENJJSA-N. The full InChI is InChI=1S/C17H23NO2.ClH/c1-18-13-8-9-16(18)14(15(11-13)17(19)20-2)10-12-6-4-3-5-7-12;/h3-7,13-16H,8-11H2,1-2H3;1H/t13-,14+,15+,16-;/m1./s1.
What are the key properties of methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 90680162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).