3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid

C11H18F3N3O4 — CID 79789353

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCOC(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3N3O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-5-7-6-17(2)3-4-21-7/h7H,3-6H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyUNOCMYWRVJVQLG-UHFFFAOYSA-N
MW313.28 g/mol
LogP0.02
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid (PubChem CID 79789353) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid
PubChem CID79789353
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid
SMILESCN1CCOC(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3N3O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-5-7-6-17(2)3-4-21-7/h7H,3-6H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyUNOCMYWRVJVQLG-UHFFFAOYSA-N
XLogP0.02
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid (CID 79789353) is 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid is CN1CCOC(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is UNOCMYWRVJVQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c1-10(8(18)19,11(12,13)14)16-9(20)15-5-7-6-17(2)3-4-21-7/h7H,3-6H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 313.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79789353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).