2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid

C13H23NO4 — CID 79893836

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid
SMILESCC(C)(NC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-12(2,11(15)16)14-10-3-6-18-13(9-10)4-7-17-8-5-13/h10,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyQXTDVGUYXFUELP-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.17
Rot. Bonds3

About 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid

2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid (PubChem CID 79893836) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid
PubChem CID79893836
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid
SMILESCC(C)(NC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-12(2,11(15)16)14-10-3-6-18-13(9-10)4-7-17-8-5-13/h10,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyQXTDVGUYXFUELP-UHFFFAOYSA-N
XLogP1.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid (CID 79893836) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid is CC(C)(NC1CCOC2(CCOCC2)C1)C(=O)O.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid?
The InChIKey is QXTDVGUYXFUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,11(15)16)14-10-3-6-18-13(9-10)4-7-17-8-5-13/h10,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid?
2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79893836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).