3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid

C13H23NO4 — CID 79893823

IUPAC3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H23NO4/c1-2-14(6-3-12(15)16)11-4-7-18-13(9-11)5-8-17-10-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyYMHOIZHXLHAKPB-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.12
Rot. Bonds5

About 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid

3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid (PubChem CID 79893823) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid
PubChem CID79893823
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H23NO4/c1-2-14(6-3-12(15)16)11-4-7-18-13(9-11)5-8-17-10-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyYMHOIZHXLHAKPB-UHFFFAOYSA-N
XLogP1.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid?
The IUPAC name of 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid (CID 79893823) is 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid.
What is the SMILES notation for 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid?
The canonical SMILES for 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid is CCN(CCC(=O)O)C1CCOC2(CCOC2)C1.
What is the InChIKey of 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid?
The InChIKey is YMHOIZHXLHAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-14(6-3-12(15)16)11-4-7-18-13(9-11)5-8-17-10-13/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid?
3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dioxaspiro[4.5]decan-9-yl(ethyl)amino]propanoic acid is sourced from PubChem (CID 79893823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).