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

C13H23NO4 — CID 62012748

IUPACmethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate
SMILESCCN(CC(=O)OC)CC1COC2(CCCC2)O1
InChIInChI=1S/C13H23NO4/c1-3-14(9-12(15)16-2)8-11-10-17-13(18-11)6-4-5-7-13/h11H,3-10H2,1-2H3
InChIKeyKJFFBIRKWNPIFI-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.17
Rot. Bonds5

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

methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate (PubChem CID 62012748) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate
PubChem CID62012748
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate
SMILESCCN(CC(=O)OC)CC1COC2(CCCC2)O1
InChIInChI=1S/C13H23NO4/c1-3-14(9-12(15)16-2)8-11-10-17-13(18-11)6-4-5-7-13/h11H,3-10H2,1-2H3
InChIKeyKJFFBIRKWNPIFI-UHFFFAOYSA-N
XLogP1.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.17
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(ethyl)amino]acetate?
The IUPAC name of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate (CID 62012748) is methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate.
What is the SMILES notation for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate?
The canonical SMILES for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate is CCN(CC(=O)OC)CC1COC2(CCCC2)O1.
What is the InChIKey of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate?
The InChIKey is KJFFBIRKWNPIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-14(9-12(15)16-2)8-11-10-17-13(18-11)6-4-5-7-13/h11H,3-10H2,1-2H3.
What are the key properties of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate?
methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(ethyl)amino]acetate has a molecular weight of 257.33 g/mol, XLogP of 1.17, 5 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(ethyl)amino]acetate is sourced from PubChem (CID 62012748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).