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

C14H20N2O5 — CID 54066437

IUPAC[(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)N(C)C)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C14H20N2O5/c1-14-9(21-14)5-7-8(11(17)16(3)4)6-19-12(10(7)14)20-13(18)15-2/h6-7,9-10,12H,5H2,1-4H3,(H,15,18)/t7-,9+,10-,12+,14+/m1/s1
InChIKeyMDIDPHKTWFEPMI-RSUWGWRTSA-N
MW296.32 g/mol
LogP0.46
Rot. Bonds2

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

[(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 54066437) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID54066437
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)N(C)C)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C14H20N2O5/c1-14-9(21-14)5-7-8(11(17)16(3)4)6-19-12(10(7)14)20-13(18)15-2/h6-7,9-10,12H,5H2,1-4H3,(H,15,18)/t7-,9+,10-,12+,14+/m1/s1
InChIKeyMDIDPHKTWFEPMI-RSUWGWRTSA-N
XLogP0.46
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The IUPAC name of [(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 54066437) is [(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-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)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The canonical SMILES for [(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-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)N(C)C)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12.
What is the InChIKey of [(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is MDIDPHKTWFEPMI-RSUWGWRTSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14-9(21-14)5-7-8(11(17)16(3)4)6-19-12(10(7)14)20-13(18)15-2/h6-7,9-10,12H,5H2,1-4H3,(H,15,18)/t7-,9+,10-,12+,14+/m1/s1.
What are the key properties of [(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 296.32 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,10S)-7-(dimethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 54066437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).