3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid

C12H19F3N2O4 — CID 79788837

IUPAC3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid
SMILESCC1CN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC(C)(C)O1
InChIInChI=1S/C12H19F3N2O4/c1-7-5-17(6-10(2,3)21-7)9(20)16-11(4,8(18)19)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyHCLDZMBXZNWPMZ-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.60
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid (PubChem CID 79788837) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid
PubChem CID79788837
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid
SMILESCC1CN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC(C)(C)O1
InChIInChI=1S/C12H19F3N2O4/c1-7-5-17(6-10(2,3)21-7)9(20)16-11(4,8(18)19)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyHCLDZMBXZNWPMZ-UHFFFAOYSA-N
XLogP1.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.60
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-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid (CID 79788837) is 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid is CC1CN(C(=O)NC(C)(C(=O)O)C(F)(F)F)CC(C)(C)O1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid?
The InChIKey is HCLDZMBXZNWPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-7-5-17(6-10(2,3)21-7)9(20)16-11(4,8(18)19)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.60, 2 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-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79788837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).