diethyl 2-acetamido-2-pent-1-ynylpropanedioate

C14H21NO5 — CID 139666007

IUPACdiethyl 2-acetamido-2-pent-1-ynylpropanedioate
SMILESCCCC#CC(NC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21NO5/c1-5-8-9-10-14(15-11(4)16,12(17)19-6-2)13(18)20-7-3/h5-8H2,1-4H3,(H,15,16)
InChIKeyXTVMDLGDARDKDA-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.79
Rot. Bonds6

About diethyl 2-acetamido-2-pent-1-ynylpropanedioate

diethyl 2-acetamido-2-pent-1-ynylpropanedioate (PubChem CID 139666007) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is diethyl 2-acetamido-2-pent-1-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-pent-1-ynylpropanedioate
PubChem CID139666007
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namediethyl 2-acetamido-2-pent-1-ynylpropanedioate
SMILESCCCC#CC(NC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21NO5/c1-5-8-9-10-14(15-11(4)16,12(17)19-6-2)13(18)20-7-3/h5-8H2,1-4H3,(H,15,16)
InChIKeyXTVMDLGDARDKDA-UHFFFAOYSA-N
XLogP0.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-pent-1-ynylpropanedioate?
The IUPAC name of diethyl 2-acetamido-2-pent-1-ynylpropanedioate (CID 139666007) is diethyl 2-acetamido-2-pent-1-ynylpropanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-pent-1-ynylpropanedioate?
The canonical SMILES for diethyl 2-acetamido-2-pent-1-ynylpropanedioate is CCCC#CC(NC(C)=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-pent-1-ynylpropanedioate?
The InChIKey is XTVMDLGDARDKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-5-8-9-10-14(15-11(4)16,12(17)19-6-2)13(18)20-7-3/h5-8H2,1-4H3,(H,15,16).
What are the key properties of diethyl 2-acetamido-2-pent-1-ynylpropanedioate?
diethyl 2-acetamido-2-pent-1-ynylpropanedioate has a molecular weight of 283.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-pent-1-ynylpropanedioate is sourced from PubChem (CID 139666007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).