4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid

C9H9F3N2O4 — CID 138057763

IUPAC4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
SMILESCc1cc(C(=O)NC(CC(=O)O)C(F)(F)F)no1
InChIInChI=1S/C9H9F3N2O4/c1-4-2-5(14-18-4)8(17)13-6(3-7(15)16)9(10,11)12/h2,6H,3H2,1H3,(H,13,17)(H,15,16)
InChIKeyIGDXXTRPLPAXGQ-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.12
Rot. Bonds4

About 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid

4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid (PubChem CID 138057763) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
PubChem CID138057763
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
SMILESCc1cc(C(=O)NC(CC(=O)O)C(F)(F)F)no1
InChIInChI=1S/C9H9F3N2O4/c1-4-2-5(14-18-4)8(17)13-6(3-7(15)16)9(10,11)12/h2,6H,3H2,1H3,(H,13,17)(H,15,16)
InChIKeyIGDXXTRPLPAXGQ-UHFFFAOYSA-N
XLogP1.12
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid
CID 112732912
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 166241795
N-[(2R)-1-aminopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 104872804
N-(1-cyclopropyl-3,3-dimethylbutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 171733325
(2R)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 93054926
4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
CID 138032082
(2S)-4-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 107822436
3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 167952807
5-methyl-N-(3-oxobutan-2-yl)-1,2-oxazole-3-carboxamide
CID 66157356
(2S)-5-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 162739246
2-[[(2S)-3-methoxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]acetic acid
CID 155374949
N-[(2S)-1-amino-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 130166246

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid (CID 138057763) is 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid is Cc1cc(C(=O)NC(CC(=O)O)C(F)(F)F)no1.
What is the InChIKey of 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
The InChIKey is IGDXXTRPLPAXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-4-2-5(14-18-4)8(17)13-6(3-7(15)16)9(10,11)12/h2,6H,3H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid has a molecular weight of 266.17 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 138057763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).