methyl 3-[but-3-ynyl(ethyl)amino]propanoate

C10H17NO2 — CID 62027913

IUPACmethyl 3-[but-3-ynyl(ethyl)amino]propanoate
SMILESC#CCCN(CC)CCC(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-6-8-11(5-2)9-7-10(12)13-3/h1H,5-9H2,2-3H3
InChIKeyAFUGXFCGTOIJGB-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.89
Rot. Bonds6

About methyl 3-[but-3-ynyl(ethyl)amino]propanoate

methyl 3-[but-3-ynyl(ethyl)amino]propanoate (PubChem CID 62027913) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 3-[but-3-ynyl(ethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[but-3-ynyl(ethyl)amino]propanoate
PubChem CID62027913
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 3-[but-3-ynyl(ethyl)amino]propanoate
SMILESC#CCCN(CC)CCC(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-6-8-11(5-2)9-7-10(12)13-3/h1H,5-9H2,2-3H3
InChIKeyAFUGXFCGTOIJGB-UHFFFAOYSA-N
XLogP0.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
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 3-[but-3-ynyl(ethyl)amino]propanoate?
The IUPAC name of methyl 3-[but-3-ynyl(ethyl)amino]propanoate (CID 62027913) is methyl 3-[but-3-ynyl(ethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[but-3-ynyl(ethyl)amino]propanoate?
The canonical SMILES for methyl 3-[but-3-ynyl(ethyl)amino]propanoate is C#CCCN(CC)CCC(=O)OC.
What is the InChIKey of methyl 3-[but-3-ynyl(ethyl)amino]propanoate?
The InChIKey is AFUGXFCGTOIJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-6-8-11(5-2)9-7-10(12)13-3/h1H,5-9H2,2-3H3.
What are the key properties of methyl 3-[but-3-ynyl(ethyl)amino]propanoate?
methyl 3-[but-3-ynyl(ethyl)amino]propanoate has a molecular weight of 183.25 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[but-3-ynyl(ethyl)amino]propanoate is sourced from PubChem (CID 62027913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).