trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium

C14H19F3N3O5+ — CID 87558165

IUPACtrimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium
SMILESCc1ncoc1C(=O)N[C@H](CC(=O)OC(=O)C(F)(F)F)C[N+](C)(C)C
InChIInChI=1S/C14H18F3N3O5/c1-8-11(24-7-18-8)12(22)19-9(6-20(2,3)4)5-10(21)25-13(23)14(15,16)17/h7,9H,5-6H2,1-4H3/p+1/t9-/m1/s1
InChIKeySYUTWEPBVLQKKO-SECBINFHSA-O
MW366.32 g/mol
LogP0.81
Rot. Bonds6

About trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium

trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium (PubChem CID 87558165) has the molecular formula C14H19F3N3O5+ and a molecular weight of 366.32 g/mol. Its IUPAC name is trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium
PubChem CID87558165
Molecular FormulaC14H19F3N3O5+
Molecular Weight366.32 g/mol
Exact Mass366.13
IUPAC Nametrimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium
SMILESCc1ncoc1C(=O)N[C@H](CC(=O)OC(=O)C(F)(F)F)C[N+](C)(C)C
InChIInChI=1S/C14H18F3N3O5/c1-8-11(24-7-18-8)12(22)19-9(6-20(2,3)4)5-10(21)25-13(23)14(15,16)17/h7,9H,5-6H2,1-4H3/p+1/t9-/m1/s1
InChIKeySYUTWEPBVLQKKO-SECBINFHSA-O
XLogP0.81
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methyl-1,3-oxazole-5-carbonyl)-1,5-diazacycloundecan-2-one
CID 110201373
4-(Methoxymethyl)-N-methyl-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-3-carboxamide
CID 110203571
Methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate
CID 3713290
[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68743438
3,3,3-Trifluoro-2-methyl-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid
CID 81621099
2-[(4-Methyl-1,3-oxazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81621390
1-(4-Methyl-1,3-oxazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81622440
4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-oxazole-5-carboxamide
CID 103739174
N-(3,3-difluoro-2-hydroxypropyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 103769708
N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 104862859
N-(3-amino-2,2-difluoropropyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 114383511
3-Fluoro-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259700

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
The IUPAC name of trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium (CID 87558165) is trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium.
What is the SMILES notation for trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
The canonical SMILES for trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium is Cc1ncoc1C(=O)N[C@H](CC(=O)OC(=O)C(F)(F)F)C[N+](C)(C)C.
What is the InChIKey of trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
The InChIKey is SYUTWEPBVLQKKO-SECBINFHSA-O. The full InChI is InChI=1S/C14H18F3N3O5/c1-8-11(24-7-18-8)12(22)19-9(6-20(2,3)4)5-10(21)25-13(23)14(15,16)17/h7,9H,5-6H2,1-4H3/p+1/t9-/m1/s1.
What are the key properties of trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium has a molecular weight of 366.32 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R)-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium is sourced from PubChem (CID 87558165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).