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

C16H19NO3 — CID 10683663

IUPACmethyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@H]1C[C@@](C)(O)[C@H]2c1ccccc1
InChIInChI=1S/C16H19NO3/c1-16(19)10-12-8-9-13(17(12)15(18)20-2)14(16)11-6-4-3-5-7-11/h3-9,12-14,19H,10H2,1-2H3/t12-,13+,14-,16+/m0/s1
InChIKeyIKMKRNZTOBJMER-KNCOVGOOSA-N
MW273.33 g/mol
LogP2.30
Rot. Bonds1

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

methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 10683663) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID10683663
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@H]1C[C@@](C)(O)[C@H]2c1ccccc1
InChIInChI=1S/C16H19NO3/c1-16(19)10-12-8-9-13(17(12)15(18)20-2)14(16)11-6-4-3-5-7-11/h3-9,12-14,19H,10H2,1-2H3/t12-,13+,14-,16+/m0/s1
InChIKeyIKMKRNZTOBJMER-KNCOVGOOSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 10683663) is methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1[C@@H]2C=C[C@H]1C[C@@](C)(O)[C@H]2c1ccccc1.
What is the InChIKey of methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is IKMKRNZTOBJMER-KNCOVGOOSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(19)10-12-8-9-13(17(12)15(18)20-2)14(16)11-6-4-3-5-7-11/h3-9,12-14,19H,10H2,1-2H3/t12-,13+,14-,16+/m0/s1.
What are the key properties of methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 10683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).