methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H19NO3 — CID 11140281

IUPACmethyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2C[C@@H](O)[C@H]1N2C
InChIInChI=1S/C16H19NO3/c1-17-11-8-12(10-6-4-3-5-7-10)14(16(19)20-2)15(17)13(18)9-11/h3-7,11,13,15,18H,8-9H2,1-2H3/t11-,13-,15-/m1/s1
InChIKeyMDCYMBSNGHLBLC-UXIGCNINSA-N
MW273.33 g/mol
LogP1.45
Rot. Bonds2

About methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11140281) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11140281
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2C[C@@H](O)[C@H]1N2C
InChIInChI=1S/C16H19NO3/c1-17-11-8-12(10-6-4-3-5-7-10)14(16(19)20-2)15(17)13(18)9-11/h3-7,11,13,15,18H,8-9H2,1-2H3/t11-,13-,15-/m1/s1
InChIKeyMDCYMBSNGHLBLC-UXIGCNINSA-N
XLogP1.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11140281) is methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C[C@@H]2C[C@@H](O)[C@H]1N2C.
What is the InChIKey of methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is MDCYMBSNGHLBLC-UXIGCNINSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17-11-8-12(10-6-4-3-5-7-10)14(16(19)20-2)15(17)13(18)9-11/h3-7,11,13,15,18H,8-9H2,1-2H3/t11-,13-,15-/m1/s1.
What are the key properties of methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11140281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).