2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid

C13H20F3NO4 — CID 79902936

IUPAC2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H20F3NO4/c14-13(15,16)9-17(8-11(18)19)10-1-4-21-12(7-10)2-5-20-6-3-12/h10H,1-9H2,(H,18,19)
InChIKeyNBHQWJMAKOIYTI-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.66
Rot. Bonds4

About 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79902936) 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-yl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79902936
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H20F3NO4/c14-13(15,16)9-17(8-11(18)19)10-1-4-21-12(7-10)2-5-20-6-3-12/h10H,1-9H2,(H,18,19)
InChIKeyNBHQWJMAKOIYTI-UHFFFAOYSA-N
XLogP1.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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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-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79898789
2-[5-Oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79899088
2-(1,9-Dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79901159
2-[1-Oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79902480
2-[6-Oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79902935
2-[2,2-Difluoroethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]ethanol
CID 107485302
2-[1,9-Dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]ethanol
CID 107485813
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
2-[1,9-Dioxaspiro[5.5]undecan-4-yl(2-methoxyethyl)amino]acetic acid
CID 79893825
2-[1,9-Dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]acetic acid
CID 79893831

Frequently Asked Questions

What is the IUPAC name of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79902936) is 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NBHQWJMAKOIYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c14-13(15,16)9-17(8-11(18)19)10-1-4-21-12(7-10)2-5-20-6-3-12/h10H,1-9H2,(H,18,19).
What are the key properties of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1,9-dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 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-yl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79902936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).