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

C13H20F3NO3 — CID 79902935

IUPAC2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-17(8-11(18)19)10-3-6-20-12(7-10)4-1-2-5-12/h10H,1-9H2,(H,18,19)
InChIKeyFRYWQBQLJHYEQO-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.43
Rot. Bonds4

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

2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79902935) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79902935
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-17(8-11(18)19)10-3-6-20-12(7-10)4-1-2-5-12/h10H,1-9H2,(H,18,19)
InChIKeyFRYWQBQLJHYEQO-UHFFFAOYSA-N
XLogP2.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79902935) is 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCOC2(CCCC2)C1.
What is the InChIKey of 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FRYWQBQLJHYEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)9-17(8-11(18)19)10-3-6-20-12(7-10)4-1-2-5-12/h10H,1-9H2,(H,18,19).
What are the key properties of 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79902935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).