[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

C14H20F3N3O6 — CID 68743438

IUPAC[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCc1ncoc1C(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H19N3O4.C2HF3O2/c1-8-11(19-7-13-8)12(18)14-9(5-10(16)17)6-15(2,3)4;3-2(4,5)1(6)7/h7,9H,5-6H2,1-4H3,(H-,14,16,17,18);(H,6,7)/t9-;/m1./s1
InChIKeyJNTLZVMMWZSVPV-SBSPUUFOSA-N
MW383.32 g/mol
LogP-0.44
Rot. Bonds6

About [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68743438) has the molecular formula C14H20F3N3O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID68743438
Molecular FormulaC14H20F3N3O6
Molecular Weight383.32 g/mol
Exact Mass383.13
IUPAC Name[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCc1ncoc1C(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H19N3O4.C2HF3O2/c1-8-11(19-7-13-8)12(18)14-9(5-10(16)17)6-15(2,3)4;3-2(4,5)1(6)7/h7,9H,5-6H2,1-4H3,(H-,14,16,17,18);(H,6,7)/t9-;/m1./s1
InChIKeyJNTLZVMMWZSVPV-SBSPUUFOSA-N
XLogP-0.44
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 68743438) is [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is Cc1ncoc1C(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is JNTLZVMMWZSVPV-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H19N3O4.C2HF3O2/c1-8-11(19-7-13-8)12(18)14-9(5-10(16)17)6-15(2,3)4;3-2(4,5)1(6)7/h7,9H,5-6H2,1-4H3,(H-,14,16,17,18);(H,6,7)/t9-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
[(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 383.32 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68743438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).