3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid

C13H20F3NO3 — CID 102899255

IUPAC3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCC2(CCCC2)O1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(10(18)19,13(14,15)16)17-8-9-4-7-12(20-9)5-2-3-6-12/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyNZANISIDIGBHTA-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.47
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid (PubChem CID 102899255) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid
PubChem CID102899255
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCC2(CCCC2)O1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(10(18)19,13(14,15)16)17-8-9-4-7-12(20-9)5-2-3-6-12/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyNZANISIDIGBHTA-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid
CID 79789175
3,3,3-Trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid
CID 79901158
2-[1-Oxaspiro[4.4]nonan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 102899243
3,3,3-Trifluoro-2-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)propanoic acid
CID 102899256
3,3,3-Trifluoro-2-methyl-2-[(5-methyloxolan-2-yl)methylamino]propanoic acid
CID 103135999
3,3-Difluoro-5-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]oxolan-2-one
CID 106492582
2-[(5,5-Dimethyloxolan-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 113532475
2-[(3-Cyclopentyl-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 113782427
6,6,6-Trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid
CID 116535542
Methyl 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)acetate
CID 102896558
Ethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)acetate
CID 102896878
Ethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoate
CID 102897027

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid (CID 102899255) is 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid is CC(NCC1CCC2(CCCC2)O1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
The InChIKey is NZANISIDIGBHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-11(10(18)19,13(14,15)16)17-8-9-4-7-12(20-9)5-2-3-6-12/h9,17H,2-8H2,1H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 102899255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).