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

C10H13F3N4O4 — CID 106420796

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCc1noc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4O4/c1-5-15-6(21-17-5)3-4-14-8(20)16-9(2,7(18)19)10(11,12)13/h3-4H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeySSDWFDRDSUNVAB-UHFFFAOYSA-N
MW310.23 g/mol
LogP0.63
Rot. Bonds5

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

3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 106420796) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID106420796
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCc1noc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N4O4/c1-5-15-6(21-17-5)3-4-14-8(20)16-9(2,7(18)19)10(11,12)13/h3-4H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeySSDWFDRDSUNVAB-UHFFFAOYSA-N
XLogP0.63
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,4,5,6-Tetrahydro-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine trifluoroacetate
CID 9838580
3-Propyl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 20080414
CDD-0102 trifluoroacetate
CID 44274500
3-(Methoxymethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 44457650
3-Propan-2-yl-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 44457713
2-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpropan-2-amine;2,2,2-trifluoroacetic acid
CID 161554746
3,3,3-Trifluoro-2-methyl-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79788688
2-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788939
3,3,3-Trifluoro-2-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 79789159
2-[(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789160
2-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790131
2-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790540

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid (CID 106420796) is 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid is Cc1noc(CCNC(=O)NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is SSDWFDRDSUNVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-5-15-6(21-17-5)3-4-14-8(20)16-9(2,7(18)19)10(11,12)13/h3-4H2,1-2H3,(H,18,19)(H2,14,16,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 310.23 g/mol, XLogP of 0.63, 5 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-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106420796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).