2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate

C13H22N2O7 — CID 100978128

IUPAC2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate
SMILESCCNC(=O)OCC(COC(=O)C(=O)CC)OC(=O)NCC
InChIInChI=1S/C13H22N2O7/c1-4-10(16)11(17)20-7-9(22-13(19)15-6-3)8-21-12(18)14-5-2/h9H,4-8H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyLKYQWFXOGMRROB-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.37
Rot. Bonds9

About 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate

2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate (PubChem CID 100978128) has the molecular formula C13H22N2O7 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate.

Molecular Properties

Compound Name2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate
PubChem CID100978128
Molecular FormulaC13H22N2O7
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate
SMILESCCNC(=O)OCC(COC(=O)C(=O)CC)OC(=O)NCC
InChIInChI=1S/C13H22N2O7/c1-4-10(16)11(17)20-7-9(22-13(19)15-6-3)8-21-12(18)14-5-2/h9H,4-8H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyLKYQWFXOGMRROB-UHFFFAOYSA-N
XLogP0.37
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

butan-2-one;[3-(ethylcarbamoyloxy)-2-methoxypropyl] N-ethylcarbamate;methane
CID 157151127
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
[3-(ethylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-ethylcarbamate
CID 58729864
[4-[5-[[2-(ethylcarbamoyloxy)-3-propanoyloxypropoxy]carbonylamino]pentoxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 154990097
azane;ethyl N-ethylcarbamate
CID 88547448
3-(ethylcarbamoyloxy)-4-(trimethylazaniumyl)butanoate
CID 174248725
[2-(5-aminooxy-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;carbanide;vanadium
CID 163544048
[3-(ethylcarbamoyloxy)-2-[4-oxo-4-(4-oxobutylamino)butoxy]propyl] N-ethylcarbamate
CID 58341019
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
(2-formyl-3-hydroxypropyl) N-ethylcarbamate
CID 91253334
[3-ethoxy-2-(methylcarbamoyloxy)propyl] N-methylcarbamate
CID 59021341

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate?
The IUPAC name of 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate (CID 100978128) is 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate.
What is the SMILES notation for 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate?
The canonical SMILES for 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate is CCNC(=O)OCC(COC(=O)C(=O)CC)OC(=O)NCC.
What is the InChIKey of 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate?
The InChIKey is LKYQWFXOGMRROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O7/c1-4-10(16)11(17)20-7-9(22-13(19)15-6-3)8-21-12(18)14-5-2/h9H,4-8H2,1-3H3,(H,14,18)(H,15,19).
What are the key properties of 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate?
2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate has a molecular weight of 318.33 g/mol, XLogP of 0.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethylcarbamoyloxy)propyl 2-oxobutanoate is sourced from PubChem (CID 100978128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).