methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate

C10H15NO7 — CID 122213128

IUPACmethyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO7/c1-7(13)18-6-11(10(15)17-3)8(4-5-12)9(14)16-2/h5,8H,4,6H2,1-3H3
InChIKeyANHNNDQUZXLHSS-UHFFFAOYSA-N
MW261.23 g/mol
LogP-0.29
Rot. Bonds6

About methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate

methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate (PubChem CID 122213128) has the molecular formula C10H15NO7 and a molecular weight of 261.23 g/mol. Its IUPAC name is methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
PubChem CID122213128
Molecular FormulaC10H15NO7
Molecular Weight261.23 g/mol
Exact Mass261.08
IUPAC Namemethyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO7/c1-7(13)18-6-11(10(15)17-3)8(4-5-12)9(14)16-2/h5,8H,4,6H2,1-3H3
InChIKeyANHNNDQUZXLHSS-UHFFFAOYSA-N
XLogP-0.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate (CID 122213128) is methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate is COC(=O)C(CC=O)N(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
The InChIKey is ANHNNDQUZXLHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7/c1-7(13)18-6-11(10(15)17-3)8(4-5-12)9(14)16-2/h5,8H,4,6H2,1-3H3.
What are the key properties of methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate has a molecular weight of 261.23 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate is sourced from PubChem (CID 122213128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).