3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid

C13H23NO4 — CID 65066992

IUPAC3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CCC2(CC1)OCCO2)C(=O)O
InChIInChI=1S/C13H23NO4/c1-10(12(15)16)9-14(2)11-3-5-13(6-4-11)17-7-8-18-13/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyHKQCCMKQESELDX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.32
Rot. Bonds4

About 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid

3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid (PubChem CID 65066992) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid
PubChem CID65066992
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CCC2(CC1)OCCO2)C(=O)O
InChIInChI=1S/C13H23NO4/c1-10(12(15)16)9-14(2)11-3-5-13(6-4-11)17-7-8-18-13/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyHKQCCMKQESELDX-UHFFFAOYSA-N
XLogP1.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid (CID 65066992) is 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)C1CCC2(CC1)OCCO2)C(=O)O.
What is the InChIKey of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is HKQCCMKQESELDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(12(15)16)9-14(2)11-3-5-13(6-4-11)17-7-8-18-13/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid?
3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65066992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).