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

C14H22F3NO3 — CID 79902480

IUPAC2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H22F3NO3/c15-14(16,17)10-18(9-12(19)20)11-4-7-21-13(8-11)5-2-1-3-6-13/h11H,1-10H2,(H,19,20)
InChIKeyRPYPEXRFIYYHTP-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.82
Rot. Bonds4

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

2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79902480) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79902480
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H22F3NO3/c15-14(16,17)10-18(9-12(19)20)11-4-7-21-13(8-11)5-2-1-3-6-13/h11H,1-10H2,(H,19,20)
InChIKeyRPYPEXRFIYYHTP-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79902480) is 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RPYPEXRFIYYHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c15-14(16,17)10-18(9-12(19)20)11-4-7-21-13(8-11)5-2-1-3-6-13/h11H,1-10H2,(H,19,20).
What are the key properties of 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79902480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).