2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

C16H20F3N3O6 — CID 166356591

IUPAC2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(CN1CCC(NC(=O)c2cc(C)on2)CC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O4.C2HF3O2/c1-9(14(19)20)8-17-5-3-11(4-6-17)15-13(18)12-7-10(2)21-16-12;3-2(4,5)1(6)7/h7,11H,1,3-6,8H2,2H3,(H,15,18)(H,19,20);(H,6,7)
InChIKeyUKTVGZKAYQMSCM-UHFFFAOYSA-N
MW407.35 g/mol
LogP1.45
Rot. Bonds5

About 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166356591) has the molecular formula C16H20F3N3O6 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID166356591
Molecular FormulaC16H20F3N3O6
Molecular Weight407.35 g/mol
Exact Mass407.13
IUPAC Name2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(CN1CCC(NC(=O)c2cc(C)on2)CC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O4.C2HF3O2/c1-9(14(19)20)8-17-5-3-11(4-6-17)15-13(18)12-7-10(2)21-16-12;3-2(4,5)1(6)7/h7,11H,1,3-6,8H2,2H3,(H,15,18)(H,19,20);(H,6,7)
InChIKeyUKTVGZKAYQMSCM-UHFFFAOYSA-N
XLogP1.45
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 166356591) is 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is C=C(CN1CCC(NC(=O)c2cc(C)on2)CC1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UKTVGZKAYQMSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.C2HF3O2/c1-9(14(19)20)8-17-5-3-11(4-6-17)15-13(18)12-7-10(2)21-16-12;3-2(4,5)1(6)7/h7,11H,1,3-6,8H2,2H3,(H,15,18)(H,19,20);(H,6,7).
What are the key properties of 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 407.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]piperidin-1-yl]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166356591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).