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

C16H21NO2 — CID 90679923

IUPACmethyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H]([C@H]1c1ccccc1)N2C
InChIInChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(11-6-4-3-5-7-11)13(10-12)16(18)19-2/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyKCKMEVZULURHST-QPSCCSFWSA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds2

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

methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679923) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679923
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H]([C@H]1c1ccccc1)N2C
InChIInChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(11-6-4-3-5-7-11)13(10-12)16(18)19-2/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyKCKMEVZULURHST-QPSCCSFWSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679923) is methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@@H]([C@H]1c1ccccc1)N2C.
What is the InChIKey of methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is KCKMEVZULURHST-QPSCCSFWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(11-6-4-3-5-7-11)13(10-12)16(18)19-2/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).