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

C8H11NO3 — CID 86014944

IUPACmethyl 4-oxo-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(=O)CCC(=O)OC
InChIInChI=1S/C8H11NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h1H,4-6H2,2H3,(H,9,10)
InChIKeyNCKGHLMRAJFLMX-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.31
Rot. Bonds4

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

methyl 4-oxo-4-(prop-2-ynylamino)butanoate (PubChem CID 86014944) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 4-oxo-4-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(prop-2-ynylamino)butanoate
PubChem CID86014944
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 4-oxo-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(=O)CCC(=O)OC
InChIInChI=1S/C8H11NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h1H,4-6H2,2H3,(H,9,10)
InChIKeyNCKGHLMRAJFLMX-UHFFFAOYSA-N
XLogP-0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.31
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 methyl 4-oxo-4-(prop-2-ynylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(prop-2-ynylamino)butanoate (CID 86014944) is methyl 4-oxo-4-(prop-2-ynylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(prop-2-ynylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(prop-2-ynylamino)butanoate is C#CCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-oxo-4-(prop-2-ynylamino)butanoate?
The InChIKey is NCKGHLMRAJFLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h1H,4-6H2,2H3,(H,9,10).
What are the key properties of methyl 4-oxo-4-(prop-2-ynylamino)butanoate?
methyl 4-oxo-4-(prop-2-ynylamino)butanoate has a molecular weight of 169.18 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 86014944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).