2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid

C13H23NO4 — CID 79894053

IUPAC2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H23NO4/c1-3-11(12(15)16)14(2)10-4-6-18-13(8-10)5-7-17-9-13/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyQKXJBWNIOFFDKA-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.12
Rot. Bonds4

About 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid

2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid (PubChem CID 79894053) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid
PubChem CID79894053
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H23NO4/c1-3-11(12(15)16)14(2)10-4-6-18-13(8-10)5-7-17-9-13/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyQKXJBWNIOFFDKA-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid?
The IUPAC name of 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid (CID 79894053) is 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid is CCC(C(=O)O)N(C)C1CCOC2(CCOC2)C1.
What is the InChIKey of 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid?
The InChIKey is QKXJBWNIOFFDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-11(12(15)16)14(2)10-4-6-18-13(8-10)5-7-17-9-13/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid?
2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid is sourced from PubChem (CID 79894053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).