methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

C16H17NO3 — CID 823007

IUPACmethyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=C(c3ccccc3)[C@@H]1N2C
InChIInChI=1S/C16H17NO3/c1-17-13-8-12(16(19)20-2)15(17)11(9-14(13)18)10-6-4-3-5-7-10/h3-7,9,12-13,15H,8H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyMYQZFIKTBOCPPO-IPYPFGDCSA-N
MW271.32 g/mol
LogP1.51
Rot. Bonds2

About methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (PubChem CID 823007) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
PubChem CID823007
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=C(c3ccccc3)[C@@H]1N2C
InChIInChI=1S/C16H17NO3/c1-17-13-8-12(16(19)20-2)15(17)11(9-14(13)18)10-6-4-3-5-7-10/h3-7,9,12-13,15H,8H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyMYQZFIKTBOCPPO-IPYPFGDCSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate with MolForge

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Related Compounds

dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
CID 56850487
methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 100989631
dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate
CID 14939847
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90680162
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The IUPAC name of methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (CID 823007) is methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The canonical SMILES for methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)C=C(c3ccccc3)[C@@H]1N2C.
What is the InChIKey of methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The InChIKey is MYQZFIKTBOCPPO-IPYPFGDCSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17-13-8-12(16(19)20-2)15(17)11(9-14(13)18)10-6-4-3-5-7-10/h3-7,9,12-13,15H,8H2,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is sourced from PubChem (CID 823007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).