2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid

C12H18F3NO4 — CID 79898789

IUPAC2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-16(6-10(17)18)9-1-3-20-11(5-9)2-4-19-8-11/h9H,1-8H2,(H,17,18)
InChIKeyYRAFWNWMPOAOMP-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.27
Rot. Bonds4

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

2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79898789) 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-yl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79898789
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-16(6-10(17)18)9-1-3-20-11(5-9)2-4-19-8-11/h9H,1-8H2,(H,17,18)
InChIKeyYRAFWNWMPOAOMP-UHFFFAOYSA-N
XLogP1.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266719
2-(2,6-Dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79901458
2-[6-Oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79902935
2-[1,9-Dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79902936
2-[2,6-Dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]ethanol
CID 107485850
2-[2,2-Difluoroethyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]ethanol
CID 113965031
2-[Carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 79893609
2-[Carboxymethyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79893684
1-(2,6-Dioxaspiro[4.5]decan-9-yl)piperidine-2-carboxylic acid
CID 79893816
2-[2,6-Dioxaspiro[4.5]decan-9-yl(2-methoxyethyl)amino]acetic acid
CID 79893897
2-[2,6-Dioxaspiro[4.5]decan-9-yl(2-methylpropyl)amino]acetic acid
CID 79893903
1-(2,6-Dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid
CID 79893962

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79898789) is 2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCOC2(CCOC2)C1.
What is the InChIKey of 2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YRAFWNWMPOAOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c13-12(14,15)7-16(6-10(17)18)9-1-3-20-11(5-9)2-4-19-8-11/h9H,1-8H2,(H,17,18).
What are the key properties of 2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2,6-dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 297.27 g/mol, XLogP of 1.27, 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(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).