oxan-2-ylmethyl 4-amino-3-methoxybutanoate

C11H21NO4 — CID 103158081

IUPACoxan-2-ylmethyl 4-amino-3-methoxybutanoate
SMILESCOC(CN)CC(=O)OCC1CCCCO1
InChIInChI=1S/C11H21NO4/c1-14-10(7-12)6-11(13)16-8-9-4-2-3-5-15-9/h9-10H,2-8,12H2,1H3
InChIKeyNJBASIPJEGRELO-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.46
Rot. Bonds6

About oxan-2-ylmethyl 4-amino-3-methoxybutanoate

oxan-2-ylmethyl 4-amino-3-methoxybutanoate (PubChem CID 103158081) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-amino-3-methoxybutanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-amino-3-methoxybutanoate
PubChem CID103158081
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameoxan-2-ylmethyl 4-amino-3-methoxybutanoate
SMILESCOC(CN)CC(=O)OCC1CCCCO1
InChIInChI=1S/C11H21NO4/c1-14-10(7-12)6-11(13)16-8-9-4-2-3-5-15-9/h9-10H,2-8,12H2,1H3
InChIKeyNJBASIPJEGRELO-UHFFFAOYSA-N
XLogP0.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate
CID 163807927
propan-2-yl (3R)-4-amino-3-propanoyloxybutanoate
CID 169591597
[(2R)-1-amino-4-(4-aminobutanoyloxy)-4-oxobutan-2-yl] pentanoate
CID 169591610
[(2R)-1-amino-4-methoxy-4-oxobutan-2-yl] pentanoate
CID 169591613
[(2R)-1-amino-4-ethoxy-4-oxobutan-2-yl] pentanoate
CID 169591615
ethyl (3R)-4-amino-3-propanoyloxybutanoate
CID 169592055
[(2R)-1-amino-4-oxo-4-propoxybutan-2-yl] pentanoate
CID 169592073
[(2R)-1-amino-4-oxo-4-propan-2-yloxybutan-2-yl] pentanoate
CID 169592147
propyl (3R)-4-amino-3-propanoyloxybutanoate
CID 169592262
Oxan-2-ylmethyl 4-aminobutanoate
CID 61277213
Methyl 2-amino-3-(oxan-2-ylmethoxy)propanoate
CID 61954852
Ethyl 2-amino-3-(oxan-2-ylmethoxy)propanoate
CID 61954853

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 4-amino-3-methoxybutanoate?
The IUPAC name of oxan-2-ylmethyl 4-amino-3-methoxybutanoate (CID 103158081) is oxan-2-ylmethyl 4-amino-3-methoxybutanoate.
What is the SMILES notation for oxan-2-ylmethyl 4-amino-3-methoxybutanoate?
The canonical SMILES for oxan-2-ylmethyl 4-amino-3-methoxybutanoate is COC(CN)CC(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 4-amino-3-methoxybutanoate?
The InChIKey is NJBASIPJEGRELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-14-10(7-12)6-11(13)16-8-9-4-2-3-5-15-9/h9-10H,2-8,12H2,1H3.
What are the key properties of oxan-2-ylmethyl 4-amino-3-methoxybutanoate?
oxan-2-ylmethyl 4-amino-3-methoxybutanoate has a molecular weight of 231.29 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-amino-3-methoxybutanoate is sourced from PubChem (CID 103158081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).