propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C18H30NO11P — CID 122537115

IUPACpropan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOP(=O)(OCC)OCNC(=O)C1C2CCC(O2)C1C(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C18H30NO11P/c1-5-26-31(23,27-6-2)28-9-19-16(20)14-12-7-8-13(30-12)15(14)17(21)24-10-25-18(22)29-11(3)4/h11-15H,5-10H2,1-4H3,(H,19,20)
InChIKeyZJQZJIMIGDNCPY-UHFFFAOYSA-N
MW467.41 g/mol
LogP2.11
Rot. Bonds12

About propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122537115) has the molecular formula C18H30NO11P and a molecular weight of 467.41 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID122537115
Molecular FormulaC18H30NO11P
Molecular Weight467.41 g/mol
Exact Mass467.16
IUPAC Namepropan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOP(=O)(OCC)OCNC(=O)C1C2CCC(O2)C1C(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C18H30NO11P/c1-5-26-31(23,27-6-2)28-9-19-16(20)14-12-7-8-13(30-12)15(14)17(21)24-10-25-18(22)29-11(3)4/h11-15H,5-10H2,1-4H3,(H,19,20)
InChIKeyZJQZJIMIGDNCPY-UHFFFAOYSA-N
XLogP2.11
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 122537115) is propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCOP(=O)(OCC)OCNC(=O)C1C2CCC(O2)C1C(=O)OCOC(=O)OC(C)C.
What is the InChIKey of propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZJQZJIMIGDNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO11P/c1-5-26-31(23,27-6-2)28-9-19-16(20)14-12-7-8-13(30-12)15(14)17(21)24-10-25-18(22)29-11(3)4/h11-15H,5-10H2,1-4H3,(H,19,20).
What are the key properties of propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 467.41 g/mol, XLogP of 2.11, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122537115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).