methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

C20H21NO4 — CID 67173855

IUPACmethyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C20H21NO4/c1-23-19(22)18-17-13-21(12-15-8-4-2-5-9-15)14-20(24-17,25-18)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+,20+/m0/s1
InChIKeyDOADSDJUMWOTDZ-NLWGTHIKSA-N
MW339.39 g/mol
LogP2.31
Rot. Bonds4

About methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 67173855) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID67173855
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C20H21NO4/c1-23-19(22)18-17-13-21(12-15-8-4-2-5-9-15)14-20(24-17,25-18)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+,20+/m0/s1
InChIKeyDOADSDJUMWOTDZ-NLWGTHIKSA-N
XLogP2.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 67173855) is methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is DOADSDJUMWOTDZ-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-23-19(22)18-17-13-21(12-15-8-4-2-5-9-15)14-20(24-17,25-18)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+,20+/m0/s1.
What are the key properties of methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,7R)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 67173855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).