methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate

C13H21NO3 — CID 103908144

IUPACmethyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
SMILESC#CCCCCC(=O)N(CC)CCC(=O)OC
InChIInChI=1S/C13H21NO3/c1-4-6-7-8-9-12(15)14(5-2)11-10-13(16)17-3/h1H,5-11H2,2-3H3
InChIKeyKNKHRMNINVHESW-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.59
Rot. Bonds8

About methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate

methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate (PubChem CID 103908144) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
PubChem CID103908144
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
SMILESC#CCCCCC(=O)N(CC)CCC(=O)OC
InChIInChI=1S/C13H21NO3/c1-4-6-7-8-9-12(15)14(5-2)11-10-13(16)17-3/h1H,5-11H2,2-3H3
InChIKeyKNKHRMNINVHESW-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
methyl 3-[but-3-ynyl(ethyl)amino]propanoate
CID 62027913
N-(2-hydroxyethyl)-N-(2-methoxyethyl)hept-6-ynamide
CID 103915679
methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate
CID 112548452
methyl 3-[2-methoxyethyl(octanoyl)amino]propanoate
CID 78959043
methyl 3-[heptanoyl(2-methoxyethyl)amino]propanoate
CID 78959098
N-[2-(dimethylamino)ethyl]-N-ethylpent-4-ynamide
CID 89173401
methyl 3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 61009915
methyl 3-[ethyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 61010157
methyl 3-[carbonochloridoyl(ethyl)amino]propanoate
CID 20566212
methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
CID 113255942
ethyl 3-[methyl(pent-4-ynyl)amino]propanoate
CID 115872974

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate (CID 103908144) is methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate is C#CCCCCC(=O)N(CC)CCC(=O)OC.
What is the InChIKey of methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate?
The InChIKey is KNKHRMNINVHESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-6-7-8-9-12(15)14(5-2)11-10-13(16)17-3/h1H,5-11H2,2-3H3.
What are the key properties of methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate?
methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate has a molecular weight of 239.31 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate is sourced from PubChem (CID 103908144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).