methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate

C13H25NO3 — CID 115253236

IUPACmethyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
SMILESCCC(CNCCC1CCOCC1)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-3-12(13(15)16-2)10-14-7-4-11-5-8-17-9-6-11/h11-12,14H,3-10H2,1-2H3
InChIKeyYUMYZYDUIZWGGW-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.59
Rot. Bonds7

About methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate

methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate (PubChem CID 115253236) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
PubChem CID115253236
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
SMILESCCC(CNCCC1CCOCC1)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-3-12(13(15)16-2)10-14-7-4-11-5-8-17-9-6-11/h11-12,14H,3-10H2,1-2H3
InChIKeyYUMYZYDUIZWGGW-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate?
The IUPAC name of methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate (CID 115253236) is methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate?
The canonical SMILES for methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate is CCC(CNCCC1CCOCC1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate?
The InChIKey is YUMYZYDUIZWGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-12(13(15)16-2)10-14-7-4-11-5-8-17-9-6-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate?
methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate is sourced from PubChem (CID 115253236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).