methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate

C16H21NO2 — CID 70100630

IUPACmethyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C16H21NO2/c1-17-13-8-9-14(17)11-16(10-13,15(18)19-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+,16?
InChIKeyXFAHTUNARJTDQS-MZBDJJRSSA-N
MW259.35 g/mol
LogP2.35
Rot. Bonds2

About methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 70100630) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID70100630
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C16H21NO2/c1-17-13-8-9-14(17)11-16(10-13,15(18)19-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+,16?
InChIKeyXFAHTUNARJTDQS-MZBDJJRSSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 70100630) is methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is XFAHTUNARJTDQS-MZBDJJRSSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-13-8-9-14(17)11-16(10-13,15(18)19-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+,16?.
What are the key properties of methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 70100630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).