methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate

C13H25NO4 — CID 103257015

IUPACmethyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate
SMILESCCCCC(NCC1(O)CCOCC1)C(=O)OC
InChIInChI=1S/C13H25NO4/c1-3-4-5-11(12(15)17-2)14-10-13(16)6-8-18-9-7-13/h11,14,16H,3-10H2,1-2H3
InChIKeyDIVNZLFRFHDFLD-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.85
Rot. Bonds7

About methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate

methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate (PubChem CID 103257015) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate
PubChem CID103257015
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namemethyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate
SMILESCCCCC(NCC1(O)CCOCC1)C(=O)OC
InChIInChI=1S/C13H25NO4/c1-3-4-5-11(12(15)17-2)14-10-13(16)6-8-18-9-7-13/h11,14,16H,3-10H2,1-2H3
InChIKeyDIVNZLFRFHDFLD-UHFFFAOYSA-N
XLogP0.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate
CID 115353524
methyl 2-[(3-hydroxyoxolan-3-yl)methylamino]butanoate
CID 106100069
2-[(4-hydroxyoxan-4-yl)methylamino]-3-methoxypropanoic acid
CID 103257016
2-[(1-hydroxycyclohexyl)methylamino]hexanoic acid
CID 103253670
N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide
CID 81131394
methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]hexanoate
CID 103262996
methyl 2-(oxan-4-ylamino)hexanoate
CID 103830638
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl 2-(oxolan-3-ylmethylamino)hexanoate
CID 103868431
ethyl 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]pentanoate
CID 83041957
(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 107146646
methyl 3-[(3-hydroxyoxolan-3-yl)methylamino]-2-methylbutanoate
CID 106100572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate?
The IUPAC name of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate (CID 103257015) is methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate.
What is the SMILES notation for methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate?
The canonical SMILES for methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate is CCCCC(NCC1(O)CCOCC1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate?
The InChIKey is DIVNZLFRFHDFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-4-5-11(12(15)17-2)14-10-13(16)6-8-18-9-7-13/h11,14,16H,3-10H2,1-2H3.
What are the key properties of methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate?
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate has a molecular weight of 259.35 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate is sourced from PubChem (CID 103257015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).