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

C21H21NO3 — CID 101017502

IUPACmethyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)[C@@H]2C[C@H](c3ccccc3)[C@H]1O2
InChIInChI=1S/C21H21NO3/c1-24-21(23)18-14-22(13-15-8-4-2-5-9-15)19-12-17(20(18)25-19)16-10-6-3-7-11-16/h2-11,14,17,19-20H,12-13H2,1H3/t17-,19+,20-/m1/s1
InChIKeySWTKGXQAAWHZIC-YZGWKJHDSA-N
MW335.40 g/mol
LogP3.46
Rot. Bonds4

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

methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate (PubChem CID 101017502) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
PubChem CID101017502
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)[C@@H]2C[C@H](c3ccccc3)[C@H]1O2
InChIInChI=1S/C21H21NO3/c1-24-21(23)18-14-22(13-15-8-4-2-5-9-15)19-12-17(20(18)25-19)16-10-6-3-7-11-16/h2-11,14,17,19-20H,12-13H2,1H3/t17-,19+,20-/m1/s1
InChIKeySWTKGXQAAWHZIC-YZGWKJHDSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate?
The IUPAC name of methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate (CID 101017502) is methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate?
The canonical SMILES for methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate is COC(=O)C1=CN(Cc2ccccc2)[C@@H]2C[C@H](c3ccccc3)[C@H]1O2.
What is the InChIKey of methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate?
The InChIKey is SWTKGXQAAWHZIC-YZGWKJHDSA-N. The full InChI is InChI=1S/C21H21NO3/c1-24-21(23)18-14-22(13-15-8-4-2-5-9-15)19-12-17(20(18)25-19)16-10-6-3-7-11-16/h2-11,14,17,19-20H,12-13H2,1H3/t17-,19+,20-/m1/s1.
What are the key properties of methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate?
methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate is sourced from PubChem (CID 101017502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).