3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid

C19H26N4O3 — CID 70118323

IUPAC3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
SMILESNN=Cc1ccc(C2=NOC(CC3CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c20-21-13-15-1-3-16(4-2-15)18-12-17(26-22-18)11-14-5-8-23(9-6-14)10-7-19(24)25/h1-4,13-14,17H,5-12,20H2,(H,24,25)
InChIKeyVKUJSPHCPUZKAR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.05
Rot. Bonds7

About 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid

3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid (PubChem CID 70118323) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
PubChem CID70118323
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
SMILESNN=Cc1ccc(C2=NOC(CC3CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c20-21-13-15-1-3-16(4-2-15)18-12-17(26-22-18)11-14-5-8-23(9-6-14)10-7-19(24)25/h1-4,13-14,17H,5-12,20H2,(H,24,25)
InChIKeyVKUJSPHCPUZKAR-UHFFFAOYSA-N
XLogP2.05
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic 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 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid (CID 70118323) is 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid is NN=Cc1ccc(C2=NOC(CC3CCN(CCC(=O)O)CC3)C2)cc1.
What is the InChIKey of 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is VKUJSPHCPUZKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c20-21-13-15-1-3-16(4-2-15)18-12-17(26-22-18)11-14-5-8-23(9-6-14)10-7-19(24)25/h1-4,13-14,17H,5-12,20H2,(H,24,25).
What are the key properties of 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 70118323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).