[(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

C16H22N2O6 — CID 54174605

IUPAC[(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)N2CCOCC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C16H22N2O6/c1-16-11(24-16)7-9-10(13(19)18-3-5-21-6-4-18)8-22-14(12(9)16)23-15(20)17-2/h8-9,11-12,14H,3-7H2,1-2H3,(H,17,20)/t9-,11+,12-,14+,16+/m1/s1
InChIKeyOXJYPXOVXCJOQV-AKAGURMFSA-N
MW338.36 g/mol
LogP0.23
Rot. Bonds2

About [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

[(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 54174605) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID54174605
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name[(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)N2CCOCC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C16H22N2O6/c1-16-11(24-16)7-9-10(13(19)18-3-5-21-6-4-18)8-22-14(12(9)16)23-15(20)17-2/h8-9,11-12,14H,3-7H2,1-2H3,(H,17,20)/t9-,11+,12-,14+,16+/m1/s1
InChIKeyOXJYPXOVXCJOQV-AKAGURMFSA-N
XLogP0.23
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The IUPAC name of [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 54174605) is [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.
What is the SMILES notation for [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The canonical SMILES for [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CNC(=O)O[C@@H]1OC=C(C(=O)N2CCOCC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12.
What is the InChIKey of [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is OXJYPXOVXCJOQV-AKAGURMFSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16-11(24-16)7-9-10(13(19)18-3-5-21-6-4-18)8-22-14(12(9)16)23-15(20)17-2/h8-9,11-12,14H,3-7H2,1-2H3,(H,17,20)/t9-,11+,12-,14+,16+/m1/s1.
What are the key properties of [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 338.36 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,10S)-2-methyl-7-(morpholine-4-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 54174605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).