prop-2-ynyl 2-(dimethylamino)-2-oxoacetate

C7H9NO3 — CID 139567555

IUPACprop-2-ynyl 2-(dimethylamino)-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(C)C
InChIInChI=1S/C7H9NO3/c1-4-5-11-7(10)6(9)8(2)3/h1H,5H2,2-3H3
InChIKeySYYWCLMFNJUDAZ-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.75
Rot. Bonds1

About prop-2-ynyl 2-(dimethylamino)-2-oxoacetate

prop-2-ynyl 2-(dimethylamino)-2-oxoacetate (PubChem CID 139567555) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is prop-2-ynyl 2-(dimethylamino)-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(dimethylamino)-2-oxoacetate
PubChem CID139567555
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Nameprop-2-ynyl 2-(dimethylamino)-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(C)C
InChIInChI=1S/C7H9NO3/c1-4-5-11-7(10)6(9)8(2)3/h1H,5H2,2-3H3
InChIKeySYYWCLMFNJUDAZ-UHFFFAOYSA-N
XLogP-0.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
The IUPAC name of prop-2-ynyl 2-(dimethylamino)-2-oxoacetate (CID 139567555) is prop-2-ynyl 2-(dimethylamino)-2-oxoacetate.
What is the SMILES notation for prop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
The canonical SMILES for prop-2-ynyl 2-(dimethylamino)-2-oxoacetate is C#CCOC(=O)C(=O)N(C)C.
What is the InChIKey of prop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
The InChIKey is SYYWCLMFNJUDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-4-5-11-7(10)6(9)8(2)3/h1H,5H2,2-3H3.
What are the key properties of prop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
prop-2-ynyl 2-(dimethylamino)-2-oxoacetate has a molecular weight of 155.15 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(dimethylamino)-2-oxoacetate is sourced from PubChem (CID 139567555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).