methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate

C12H21NO4 — CID 62028022

IUPACmethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)CC1COC2(CCCC2)O1
InChIInChI=1S/C12H21NO4/c1-13(8-11(14)15-2)7-10-9-16-12(17-10)5-3-4-6-12/h10H,3-9H2,1-2H3
InChIKeyJJJMIAYSGZWLFI-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.78
Rot. Bonds4

About methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate

methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate (PubChem CID 62028022) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate
PubChem CID62028022
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)CC1COC2(CCCC2)O1
InChIInChI=1S/C12H21NO4/c1-13(8-11(14)15-2)7-10-9-16-12(17-10)5-3-4-6-12/h10H,3-9H2,1-2H3
InChIKeyJJJMIAYSGZWLFI-UHFFFAOYSA-N
XLogP0.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate?
The IUPAC name of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate (CID 62028022) is methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate.
What is the SMILES notation for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate?
The canonical SMILES for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate is COC(=O)CN(C)CC1COC2(CCCC2)O1.
What is the InChIKey of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate?
The InChIKey is JJJMIAYSGZWLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-13(8-11(14)15-2)7-10-9-16-12(17-10)5-3-4-6-12/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate?
methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate has a molecular weight of 243.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]acetate is sourced from PubChem (CID 62028022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).