diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate

C13H21NO5 — CID 10492327

IUPACdiethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H21NO5/c1-4-18-11(16)13(14-9(3)15,8-10-6-7-10)12(17)19-5-2/h10H,4-8H2,1-3H3,(H,14,15)
InChIKeyBHYBSPGBYPRERH-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.79
Rot. Bonds7

About diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate

diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate (PubChem CID 10492327) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate
PubChem CID10492327
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namediethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H21NO5/c1-4-18-11(16)13(14-9(3)15,8-10-6-7-10)12(17)19-5-2/h10H,4-8H2,1-3H3,(H,14,15)
InChIKeyBHYBSPGBYPRERH-UHFFFAOYSA-N
XLogP0.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopropylmethyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate (CID 10492327) is diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate is CCOC(=O)C(CC1CC1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate?
The InChIKey is BHYBSPGBYPRERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-4-18-11(16)13(14-9(3)15,8-10-6-7-10)12(17)19-5-2/h10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate?
diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate has a molecular weight of 271.31 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(cyclopropylmethyl)propanedioate is sourced from PubChem (CID 10492327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).