[1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate

C15H25NO8 — CID 58363711

IUPAC[1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
SMILESCCNC(=O)OCC(C)(COC(=O)C(C)OC(=O)C(C)O)C(C)=O
InChIInChI=1S/C15H25NO8/c1-6-16-14(21)23-8-15(5,11(4)18)7-22-13(20)10(3)24-12(19)9(2)17/h9-10,17H,6-8H2,1-5H3,(H,16,21)
InChIKeyHVIXJOYGBHXUIZ-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.18
Rot. Bonds9

About [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate

[1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate (PubChem CID 58363711) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
PubChem CID58363711
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name[1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
SMILESCCNC(=O)OCC(C)(COC(=O)C(C)OC(=O)C(C)O)C(C)=O
InChIInChI=1S/C15H25NO8/c1-6-16-14(21)23-8-15(5,11(4)18)7-22-13(20)10(3)24-12(19)9(2)17/h9-10,17H,6-8H2,1-5H3,(H,16,21)
InChIKeyHVIXJOYGBHXUIZ-UHFFFAOYSA-N
XLogP0.18
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The IUPAC name of [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate (CID 58363711) is [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate.
What is the SMILES notation for [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The canonical SMILES for [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate is CCNC(=O)OCC(C)(COC(=O)C(C)OC(=O)C(C)O)C(C)=O.
What is the InChIKey of [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The InChIKey is HVIXJOYGBHXUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO8/c1-6-16-14(21)23-8-15(5,11(4)18)7-22-13(20)10(3)24-12(19)9(2)17/h9-10,17H,6-8H2,1-5H3,(H,16,21).
What are the key properties of [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
[1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate has a molecular weight of 347.36 g/mol, XLogP of 0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(ethylcarbamoyloxymethyl)-2-methyl-3-oxobutoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate is sourced from PubChem (CID 58363711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).