methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate

C12H21NO3 — CID 112548452

IUPACmethyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate
SMILESC#CCCCN(CCOC)CCC(=O)OC
InChIInChI=1S/C12H21NO3/c1-4-5-6-8-13(10-11-15-2)9-7-12(14)16-3/h1H,5-11H2,2-3H3
InChIKeyHYPSRFBHKOGFON-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.91
Rot. Bonds9

About methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate

methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate (PubChem CID 112548452) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate
PubChem CID112548452
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate
SMILESC#CCCCN(CCOC)CCC(=O)OC
InChIInChI=1S/C12H21NO3/c1-4-5-6-8-13(10-11-15-2)9-7-12(14)16-3/h1H,5-11H2,2-3H3
InChIKeyHYPSRFBHKOGFON-UHFFFAOYSA-N
XLogP0.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-cyanoethyl(2-methoxyethyl)amino]butanoate
CID 63285080
methyl 3-[2-fluoroethyl(2-methoxyethyl)amino]propanoate
CID 80601723
methyl 3-[(3-methoxy-3-oxopropyl)-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanoate
CID 153484901
methyl 3-[but-3-ynyl(ethyl)amino]propanoate
CID 62027913
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
CID 103908144
methyl 3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanoate
CID 115281495
methyl 3-[2,2-dimethoxyethyl(2-methoxyethyl)amino]propanoate
CID 115536455
methyl 3-[(2-hydroxy-2-methylpropyl)-(2-methoxyethyl)amino]propanoate
CID 115536395
methyl 3-[2-methoxyethyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
CID 78960557
methyl 3-[2-ethylbutyl(2-methoxyethyl)amino]propanoate
CID 82930234
methyl 3-[2-methoxyethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propanoate
CID 82892050

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate?
The IUPAC name of methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate (CID 112548452) is methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate is C#CCCCN(CCOC)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate?
The InChIKey is HYPSRFBHKOGFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-8-13(10-11-15-2)9-7-12(14)16-3/h1H,5-11H2,2-3H3.
What are the key properties of methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate?
methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate has a molecular weight of 227.30 g/mol, XLogP of 0.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate is sourced from PubChem (CID 112548452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).