2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C12H18F3NO4 — CID 79901458

IUPAC2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC1CCOC2(CCOC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-10(9(17)18,12(13,14)15)16-8-2-4-20-11(6-8)3-5-19-7-11/h8,16H,2-7H2,1H3,(H,17,18)
InChIKeyAPKUITRDSRIHSE-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.32
Rot. Bonds3

About 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79901458) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79901458
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC1CCOC2(CCOC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-10(9(17)18,12(13,14)15)16-8-2-4-20-11(6-8)3-5-19-7-11/h8,16H,2-7H2,1H3,(H,17,18)
InChIKeyAPKUITRDSRIHSE-UHFFFAOYSA-N
XLogP1.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2,6-Dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79898789
3,3,3-Trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid
CID 79901158
2-(1,9-Dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79901159
2-(1,9-Dioxaspiro[5.5]undecan-4-ylamino)propanoic acid
CID 79893741
1-(2,6-Dioxaspiro[4.5]decan-9-ylamino)cyclopropane-1-carboxylic acid
CID 79893762
2-(2,6-Dioxaspiro[4.5]decan-9-ylamino)propanoic acid
CID 79893814
2-(1,9-Dioxaspiro[5.5]undecan-4-ylamino)-2-methylpropanoic acid
CID 79893836
2-(2,6-Dioxaspiro[4.5]decan-9-ylamino)-2-methylpropanoic acid
CID 79893907
2-[2,6-Dioxaspiro[4.5]decan-9-yl(ethyl)amino]-2-methylpropanoic acid
CID 79893977
2-(2,6-Dioxaspiro[4.5]decan-9-ylamino)pentanoic acid
CID 79894043
2-[2,6-Dioxaspiro[4.5]decan-9-yl(methyl)amino]butanoic acid
CID 79894053
2-(2,6-Dioxaspiro[4.5]decan-9-ylamino)-4-methylpentanoic acid
CID 79894126

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79901458) is 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC1CCOC2(CCOC2)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is APKUITRDSRIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-10(9(17)18,12(13,14)15)16-8-2-4-20-11(6-8)3-5-19-7-11/h8,16H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 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-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79901458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).