(1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C21H22N2O4 — CID 46229182

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-22-19(24)17-18-20(25)23(13-15-10-6-3-7-11-15)16(21(26-17)27-18)12-14-8-4-2-5-9-14/h2-11,16-18,21H,12-13H2,1H3,(H,22,24)/t16-,17+,18+,21+/m0/s1
InChIKeyKBXDRGMWTVURJS-XKGFGPFHSA-N
MW366.42 g/mol
LogP1.50
Rot. Bonds5

About (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229182) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229182
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-22-19(24)17-18-20(25)23(13-15-10-6-3-7-11-15)16(21(26-17)27-18)12-14-8-4-2-5-9-14/h2-11,16-18,21H,12-13H2,1H3,(H,22,24)/t16-,17+,18+,21+/m0/s1
InChIKeyKBXDRGMWTVURJS-XKGFGPFHSA-N
XLogP1.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229182) is (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is KBXDRGMWTVURJS-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-19(24)17-18-20(25)23(13-15-10-6-3-7-11-15)16(21(26-17)27-18)12-14-8-4-2-5-9-14/h2-11,16-18,21H,12-13H2,1H3,(H,22,24)/t16-,17+,18+,21+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).