1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate

C12H19NO7 — CID 135000649

IUPAC1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(C)=O)C(=O)OC
InChIInChI=1S/C12H19NO7/c1-5-19-10(15)8(11(16)20-6-2)9(12(17)18-4)13-7(3)14/h8-9H,5-6H2,1-4H3,(H,13,14)
InChIKeyISMDKACFWLZIEO-UHFFFAOYSA-N
MW289.28 g/mol
LogP-0.59
Rot. Bonds7

About 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate

1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate (PubChem CID 135000649) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate
PubChem CID135000649
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(C)=O)C(=O)OC
InChIInChI=1S/C12H19NO7/c1-5-19-10(15)8(11(16)20-6-2)9(12(17)18-4)13-7(3)14/h8-9H,5-6H2,1-4H3,(H,13,14)
InChIKeyISMDKACFWLZIEO-UHFFFAOYSA-N
XLogP-0.59
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
CID 62230622
CID 72706307
CID 72706307
3-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropanoic acid
CID 168269489
1,3-Diethyl 2-(2-methylpropanamido)propanedioate
CID 14964868
Diethyl 2-acetamidosuccinate
CID 575672
Ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate
CID 87468799
Methyl 3-methyl-2-(oxolane-3-carbonylamino)butanoate
CID 19010945
Diethyl 2-(3-ethoxy-3-oxopropanamido)malonate
CID 568364
N-Acetylaspartic acid, dibutyl ester
CID 6426994
Methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate
CID 14651683
Triethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 25068288

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate (CID 135000649) is 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(NC(C)=O)C(=O)OC.
What is the InChIKey of 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate?
The InChIKey is ISMDKACFWLZIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-5-19-10(15)8(11(16)20-6-2)9(12(17)18-4)13-7(3)14/h8-9H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate?
1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate has a molecular weight of 289.28 g/mol, XLogP of -0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate is sourced from PubChem (CID 135000649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).