diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate

C19H25NO8 — CID 142566630

IUPACdiethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(OC)cccc1C(=O)OC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H25NO8/c1-6-27-17(23)19(20-12(3)21,18(24)28-7-2)11-14-13(16(22)26-5)9-8-10-15(14)25-4/h8-10H,6-7,11H2,1-5H3,(H,20,21)
InChIKeyHFTAFFDHTCZCJL-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.03
Rot. Bonds9

About diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate (PubChem CID 142566630) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate
PubChem CID142566630
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Namediethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(OC)cccc1C(=O)OC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H25NO8/c1-6-27-17(23)19(20-12(3)21,18(24)28-7-2)11-14-13(16(22)26-5)9-8-10-15(14)25-4/h8-10H,6-7,11H2,1-5H3,(H,20,21)
InChIKeyHFTAFFDHTCZCJL-UHFFFAOYSA-N
XLogP1.03
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate (CID 142566630) is diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate is CCOC(=O)C(Cc1c(OC)cccc1C(=O)OC)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate?
The InChIKey is HFTAFFDHTCZCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8/c1-6-27-17(23)19(20-12(3)21,18(24)28-7-2)11-14-13(16(22)26-5)9-8-10-15(14)25-4/h8-10H,6-7,11H2,1-5H3,(H,20,21).
What are the key properties of diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate has a molecular weight of 395.41 g/mol, XLogP of 1.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(2-methoxy-6-methoxycarbonylphenyl)methyl]propanedioate is sourced from PubChem (CID 142566630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).