3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid

C13H20F3NO3 — CID 79901158

IUPAC3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(10(18)19,13(14,15)16)17-9-4-7-20-12(8-9)5-2-3-6-12/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyDTRAXOCXDUFSSL-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.47
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid (PubChem CID 79901158) 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-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid
PubChem CID79901158
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(10(18)19,13(14,15)16)17-9-4-7-20-12(8-9)5-2-3-6-12/h9,17H,2-8H2,1H3,(H,18,19)
InChIKeyDTRAXOCXDUFSSL-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid (CID 79901158) is 3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid is CC(NC1CCOC2(CCCC2)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid?
The InChIKey is DTRAXOCXDUFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-11(10(18)19,13(14,15)16)17-9-4-7-20-12(8-9)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-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.47, 3 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-(6-oxaspiro[4.5]decan-9-ylamino)propanoic acid is sourced from PubChem (CID 79901158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).