(7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate

C12H16N2O5 — CID 20652163

IUPAC(7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate
SMILESCNC(=O)OC1OC=C(C(N)=O)C2CC3OC3(C)C12
InChIInChI=1S/C12H16N2O5/c1-12-7(19-12)3-5-6(9(13)15)4-17-10(8(5)12)18-11(16)14-2/h4-5,7-8,10H,3H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyHVBDBLMLSXMWOF-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.14
Rot. Bonds2

About (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate

(7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate (PubChem CID 20652163) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate.

Molecular Properties

Compound Name(7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate
PubChem CID20652163
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate
SMILESCNC(=O)OC1OC=C(C(N)=O)C2CC3OC3(C)C12
InChIInChI=1S/C12H16N2O5/c1-12-7(19-12)3-5-6(9(13)15)4-17-10(8(5)12)18-11(16)14-2/h4-5,7-8,10H,3H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyHVBDBLMLSXMWOF-UHFFFAOYSA-N
XLogP-0.14
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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 (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate?
The IUPAC name of (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate (CID 20652163) is (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate.
What is the SMILES notation for (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate?
The canonical SMILES for (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate is CNC(=O)OC1OC=C(C(N)=O)C2CC3OC3(C)C12.
What is the InChIKey of (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate?
The InChIKey is HVBDBLMLSXMWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12-7(19-12)3-5-6(9(13)15)4-17-10(8(5)12)18-11(16)14-2/h4-5,7-8,10H,3H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate?
(7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate has a molecular weight of 268.27 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-carbamoyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) N-methylcarbamate is sourced from PubChem (CID 20652163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).