2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H15F3N2O4 — CID 79265074

IUPAC2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1noc(C(C)C)c1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-6(2)10-9(7(3)16-21-10)11(20)17(4-8(18)19)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyZLFKCTXLWWESDW-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.20
Rot. Bonds5

About 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265074) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265074
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1noc(C(C)C)c1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-6(2)10-9(7(3)16-21-10)11(20)17(4-8(18)19)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyZLFKCTXLWWESDW-UHFFFAOYSA-N
XLogP2.20
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

(3-Ethyl-5-methylisoxazol-4-yl)(pyrrolidin-1-yl)methanone
CID 1245980
Azocan-1-yl-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 6464790
5-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 75368318
1-[4-(3-Methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperazin-1-yl]ethanone
CID 29202221
3-methyl-N-[2-(methylamino)-2-oxoethyl]-5-propan-2-yl-N-propyl-1,2-oxazole-4-carboxamide
CID 47403451
3-ethyl-5-methyl-N,N-dipropyl-1,2-oxazole-4-carboxamide
CID 53513060
3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368334
3,5,7-Trimethyl-6-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-4-one
CID 59284118
3-ethyl-5-methyl-N-(2,2,2-trifluoroethyl)-1,2-oxazole-4-carboxamide
CID 51073406
1-(3,5-Dimethyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709785
N-cyclopropyl-3-ethyl-5-methyl-N-(2,2,2-trifluoroethyl)-1,2-oxazole-4-carboxamide
CID 75526262
2-[(3,5-Dimethyl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990290

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265074) is 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1noc(C(C)C)c1C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ZLFKCTXLWWESDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-6(2)10-9(7(3)16-21-10)11(20)17(4-8(18)19)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).