ethyl 4-oxo-4-(prop-2-ynylamino)butanoate

C9H13NO3 — CID 60646108

IUPACethyl 4-oxo-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(=O)CCC(=O)OCC
InChIInChI=1S/C9H13NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h1H,4-7H2,2H3,(H,10,11)
InChIKeyJNHFDGXNKKBIOX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.08
Rot. Bonds5

About ethyl 4-oxo-4-(prop-2-ynylamino)butanoate

ethyl 4-oxo-4-(prop-2-ynylamino)butanoate (PubChem CID 60646108) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 4-oxo-4-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(prop-2-ynylamino)butanoate
PubChem CID60646108
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl 4-oxo-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(=O)CCC(=O)OCC
InChIInChI=1S/C9H13NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h1H,4-7H2,2H3,(H,10,11)
InChIKeyJNHFDGXNKKBIOX-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(prop-2-ynylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(prop-2-ynylamino)butanoate (CID 60646108) is ethyl 4-oxo-4-(prop-2-ynylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(prop-2-ynylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(prop-2-ynylamino)butanoate is C#CCNC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-4-(prop-2-ynylamino)butanoate?
The InChIKey is JNHFDGXNKKBIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h1H,4-7H2,2H3,(H,10,11).
What are the key properties of ethyl 4-oxo-4-(prop-2-ynylamino)butanoate?
ethyl 4-oxo-4-(prop-2-ynylamino)butanoate has a molecular weight of 183.21 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 60646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).