methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H21NO2 — CID 10106631

IUPACmethyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIInChI=1S/C16H21NO2/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17-12)15(13)16(18)19-2/h3-6,12-15,17H,7-9H2,1-2H3
InChIKeyYUMUSCBAOZYAIX-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.39
Rot. Bonds2

About methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10106631) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10106631
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIInChI=1S/C16H21NO2/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17-12)15(13)16(18)19-2/h3-6,12-15,17H,7-9H2,1-2H3
InChIKeyYUMUSCBAOZYAIX-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10106631) is methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2.
What is the InChIKey of methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YUMUSCBAOZYAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17-12)15(13)16(18)19-2/h3-6,12-15,17H,7-9H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10106631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).