3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid

C9H11F3N4O4 — CID 106402938

IUPAC3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCc1nc(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)no1
InChIInChI=1S/C9H11F3N4O4/c1-4-14-5(16-20-4)3-13-7(19)15-8(2,6(17)18)9(10,11)12/h3H2,1-2H3,(H,17,18)(H2,13,15,19)
InChIKeyVDTDSJUSACGFRB-UHFFFAOYSA-N
MW296.21 g/mol
LogP0.58
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 106402938) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID106402938
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCc1nc(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)no1
InChIInChI=1S/C9H11F3N4O4/c1-4-14-5(16-20-4)3-13-7(19)15-8(2,6(17)18)9(10,11)12/h3H2,1-2H3,(H,17,18)(H2,13,15,19)
InChIKeyVDTDSJUSACGFRB-UHFFFAOYSA-N
XLogP0.58
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 23208109
(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid
CID 66950856
(2S)-3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]butanamide;2,2,2-trifluoroacetic acid
CID 66950857
N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropan-1-amine; trifluoroacetic acid
CID 156470932
2-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpropan-2-amine;2,2,2-trifluoroacetic acid
CID 161554746
[(3-Isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine trifluoroacetate
CID 53398840
1-(3-Ethyl-1,2,4-oxadiazol-5-yl)ethanamine 2,2,2-trifluoroacetate
CID 53398843
[1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)ethyl]amine trifluoroacetate
CID 53398844
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 54961843
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62817799
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958236
2-[(3-Methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265827

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid (CID 106402938) is 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid is Cc1nc(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)no1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is VDTDSJUSACGFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-4-14-5(16-20-4)3-13-7(19)15-8(2,6(17)18)9(10,11)12/h3H2,1-2H3,(H,17,18)(H2,13,15,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 296.21 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106402938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).