2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

C13H20F3NO3 — CID 102899243

IUPAC2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CCC2(CCCC2)O1)CC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-17(8-11(18)19)7-10-3-6-12(20-10)4-1-2-5-12/h10H,1-9H2,(H,18,19)
InChIKeyYDGMEWHYGFGNET-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.43
Rot. Bonds5

About 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 102899243) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID102899243
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CCC2(CCCC2)O1)CC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-17(8-11(18)19)7-10-3-6-12(20-10)4-1-2-5-12/h10H,1-9H2,(H,18,19)
InChIKeyYDGMEWHYGFGNET-UHFFFAOYSA-N
XLogP2.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

2-[1-Oxaspiro[4.5]decan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 102899244
3,3,3-Trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid
CID 102899255
2-[1-Oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]ethanol
CID 102903058
2-[2,2-Difluoroethyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]ethanol
CID 107485535
2-[(5,5-Dimethyloxolan-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 116522753
2-[Methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]acetic acid
CID 102899122
2-[Methyl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetic acid
CID 102899123
2-(1-Oxaspiro[4.4]nonan-2-ylmethylamino)acetic acid
CID 102899124
2-[4-(1-Oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetic acid
CID 102899130
2-[Cyclopropylmethyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]acetic acid
CID 102899135
2-[Cyclopentyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]acetic acid
CID 102899147
2-[Cyclopentyl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetic acid
CID 102899148

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 102899243) is 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC1CCC2(CCCC2)O1)CC(F)(F)F.
What is the InChIKey of 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YDGMEWHYGFGNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)9-17(8-11(18)19)7-10-3-6-12(20-10)4-1-2-5-12/h10H,1-9H2,(H,18,19).
What are the key properties of 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 102899243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).