2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate

C11H17NO7 — CID 134999943

IUPAC2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17NO7/c1-5-19-11(16)8(12-6(2)13)7(9(14)17-3)10(15)18-4/h7-8H,5H2,1-4H3,(H,12,13)
InChIKeyIWCMGKDPHSZWJR-UHFFFAOYSA-N
MW275.26 g/mol
LogP-0.98
Rot. Bonds6

About 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate

2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate (PubChem CID 134999943) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
PubChem CID134999943
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17NO7/c1-5-19-11(16)8(12-6(2)13)7(9(14)17-3)10(15)18-4/h7-8H,5H2,1-4H3,(H,12,13)
InChIKeyIWCMGKDPHSZWJR-UHFFFAOYSA-N
XLogP-0.98
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.98
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

1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667
ethyl 2-acetamido-3-hydroxy-4-methylpent-4-enoate
CID 57117583
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-acetamido-2-chloroacetate
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ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687
ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
CID 102050064
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459
methyl (2S)-2-acetamidobutanoate
CID 11084154
ethyl 2-acetamido-4-methoxybutanoate
CID 137321070

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate (CID 134999943) is 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate is CCOC(=O)C(NC(C)=O)C(C(=O)OC)C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate?
The InChIKey is IWCMGKDPHSZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO7/c1-5-19-11(16)8(12-6(2)13)7(9(14)17-3)10(15)18-4/h7-8H,5H2,1-4H3,(H,12,13).
What are the key properties of 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate?
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate has a molecular weight of 275.26 g/mol, XLogP of -0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate is sourced from PubChem (CID 134999943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).