3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid

C14H22F3NO3 — CID 79900873

IUPAC3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCCCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H22F3NO3/c1-12(11(19)20,14(15,16)17)18-10-5-8-21-13(9-10)6-3-2-4-7-13/h10,18H,2-9H2,1H3,(H,19,20)
InChIKeyQPJQGNUQHRLNGW-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.86
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid (PubChem CID 79900873) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid
PubChem CID79900873
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCCCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H22F3NO3/c1-12(11(19)20,14(15,16)17)18-10-5-8-21-13(9-10)6-3-2-4-7-13/h10,18H,2-9H2,1H3,(H,19,20)
InChIKeyQPJQGNUQHRLNGW-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.86
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-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid (CID 79900873) is 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid is CC(NC1CCOC2(CCCCC2)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid?
The InChIKey is QPJQGNUQHRLNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-12(11(19)20,14(15,16)17)18-10-5-8-21-13(9-10)6-3-2-4-7-13/h10,18H,2-9H2,1H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.86, 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-(1-oxaspiro[5.5]undecan-4-ylamino)propanoic acid is sourced from PubChem (CID 79900873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).