methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate

C13H25NO5 — CID 74317113

IUPACmethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate
SMILESCOC(=O)C(NCCC1OCC(C)(C)CO1)C(C)O
InChIInChI=1S/C13H25NO5/c1-9(15)11(12(16)17-4)14-6-5-10-18-7-13(2,3)8-19-10/h9-11,14-15H,5-8H2,1-4H3
InChIKeyALTNZBNKMXPEDC-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.29
Rot. Bonds6

About methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate

methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate (PubChem CID 74317113) has the molecular formula C13H25NO5 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate
PubChem CID74317113
Molecular FormulaC13H25NO5
Molecular Weight275.35 g/mol
Exact Mass275.17
IUPAC Namemethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate
SMILESCOC(=O)C(NCCC1OCC(C)(C)CO1)C(C)O
InChIInChI=1S/C13H25NO5/c1-9(15)11(12(16)17-4)14-6-5-10-18-7-13(2,3)8-19-10/h9-11,14-15H,5-8H2,1-4H3
InChIKeyALTNZBNKMXPEDC-UHFFFAOYSA-N
XLogP0.29
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate?
The IUPAC name of methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate (CID 74317113) is methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate?
The canonical SMILES for methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate is COC(=O)C(NCCC1OCC(C)(C)CO1)C(C)O.
What is the InChIKey of methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate?
The InChIKey is ALTNZBNKMXPEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-9(15)11(12(16)17-4)14-6-5-10-18-7-13(2,3)8-19-10/h9-11,14-15H,5-8H2,1-4H3.
What are the key properties of methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate?
methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate has a molecular weight of 275.35 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate is sourced from PubChem (CID 74317113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).