(7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate

C16H21NO7 — CID 20652176

IUPAC(7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCOCC2)C2C1CC1OC12C
InChIInChI=1S/C16H21NO7/c1-16-11(24-16)7-9-10(13(18)20-2)8-22-14(12(9)16)23-15(19)17-3-5-21-6-4-17/h8-9,11-12,14H,3-7H2,1-2H3
InChIKeySCVDEXPDZJMOLD-UHFFFAOYSA-N
MW339.34 g/mol
LogP0.66
Rot. Bonds2

About (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate

(7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate (PubChem CID 20652176) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate.

Molecular Properties

Compound Name(7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate
PubChem CID20652176
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name(7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCOCC2)C2C1CC1OC12C
InChIInChI=1S/C16H21NO7/c1-16-11(24-16)7-9-10(13(18)20-2)8-22-14(12(9)16)23-15(19)17-3-5-21-6-4-17/h8-9,11-12,14H,3-7H2,1-2H3
InChIKeySCVDEXPDZJMOLD-UHFFFAOYSA-N
XLogP0.66
TPSA86.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate?
The IUPAC name of (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate (CID 20652176) is (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate.
What is the SMILES notation for (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate?
The canonical SMILES for (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate is COC(=O)C1=COC(OC(=O)N2CCOCC2)C2C1CC1OC12C.
What is the InChIKey of (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate?
The InChIKey is SCVDEXPDZJMOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-16-11(24-16)7-9-10(13(18)20-2)8-22-14(12(9)16)23-15(19)17-3-5-21-6-4-17/h8-9,11-12,14H,3-7H2,1-2H3.
What are the key properties of (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate?
(7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate has a molecular weight of 339.34 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl) morpholine-4-carboxylate is sourced from PubChem (CID 20652176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).