2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C13H20F3NO4 — CID 79901159

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC1CCOC2(CCOCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H20F3NO4/c1-11(10(18)19,13(14,15)16)17-9-2-5-21-12(8-9)3-6-20-7-4-12/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyRQGHHCKEUBPIFO-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.71
Rot. Bonds3

About 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79901159) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79901159
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC1CCOC2(CCOCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H20F3NO4/c1-11(10(18)19,13(14,15)16)17-9-2-5-21-12(8-9)3-6-20-7-4-12/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyRQGHHCKEUBPIFO-UHFFFAOYSA-N
XLogP1.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid
CID 79900873
3,3,3-Trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid
CID 79901158
2-(2,6-Dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79901458
3,3,3-Trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid
CID 79901712
2-[1,9-Dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79902936
2-Methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid
CID 79893686
1-(1,9-Dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid
CID 79893688
2-(1,9-Dioxaspiro[5.5]undecan-4-ylamino)propanoic acid
CID 79893741
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-[1,9-Dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid
CID 79893901
2-(2,6-Dioxaspiro[4.5]decan-9-ylamino)-2-methylpropanoic acid
CID 79893907

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79901159) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC1CCOC2(CCOCC2)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is RQGHHCKEUBPIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-11(10(18)19,13(14,15)16)17-9-2-5-21-12(8-9)3-6-20-7-4-12/h9,17H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.71, 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)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79901159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).