1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate

C15H25NO7 — CID 134999446

IUPAC1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C15H25NO7/c1-7-21-13(19)15(6,14(20)22-8-2)11(16-10(5)17)12(18)23-9(3)4/h9,11H,7-8H2,1-6H3,(H,16,17)
InChIKeyJTWSFJHBGIDQNF-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.58
Rot. Bonds8

About 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate

1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate (PubChem CID 134999446) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
PubChem CID134999446
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C15H25NO7/c1-7-21-13(19)15(6,14(20)22-8-2)11(16-10(5)17)12(18)23-9(3)4/h9,11H,7-8H2,1-6H3,(H,16,17)
InChIKeyJTWSFJHBGIDQNF-UHFFFAOYSA-N
XLogP0.58
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.58
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'}

Analyze 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate with MolForge

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
Diethyl 2-acetamidosuccinate
CID 575672
N-Acetylaspartic acid, dibutyl ester
CID 6426994
[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate
CID 10753761
Triethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 25068288
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667
1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516668
2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
CID 134999941
2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999942
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
Triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
CID 135000648
1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 135000649

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate (CID 134999446) is 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate is CCOC(=O)C(C)(C(=O)OCC)C(NC(C)=O)C(=O)OC(C)C.
What is the InChIKey of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The InChIKey is JTWSFJHBGIDQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-7-21-13(19)15(6,14(20)22-8-2)11(16-10(5)17)12(18)23-9(3)4/h9,11H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate has a molecular weight of 331.37 g/mol, XLogP of 0.58, 8 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-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate is sourced from PubChem (CID 134999446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).