5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride

C14H12Cl4N2O3 — CID 140816766

IUPAC5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCl.NC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1
InChIInChI=1S/C14H11Cl3N2O3.ClH/c15-6-4-7(16)9(8(17)5-6)11-10(13(20)21)12(22-19-11)14(18)2-1-3-14;/h4-5H,1-3,18H2,(H,20,21);1H
InChIKeyYRWYSTDSGMSOHE-UHFFFAOYSA-N
MW398.07 g/mol
LogP4.76
Rot. Bonds3

About 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride

5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 140816766) has the molecular formula C14H12Cl4N2O3 and a molecular weight of 398.07 g/mol. Its IUPAC name is 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride
PubChem CID140816766
Molecular FormulaC14H12Cl4N2O3
Molecular Weight398.07 g/mol
Exact Mass395.96
IUPAC Name5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCl.NC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1
InChIInChI=1S/C14H11Cl3N2O3.ClH/c15-6-4-7(16)9(8(17)5-6)11-10(13(20)21)12(22-19-11)14(18)2-1-3-14;/h4-5H,1-3,18H2,(H,20,21);1H
InChIKeyYRWYSTDSGMSOHE-UHFFFAOYSA-N
XLogP4.76
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.07
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride 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 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride (CID 140816766) is 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride is Cl.NC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1.
What is the InChIKey of 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is YRWYSTDSGMSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O3.ClH/c15-6-4-7(16)9(8(17)5-6)11-10(13(20)21)12(22-19-11)14(18)2-1-3-14;/h4-5H,1-3,18H2,(H,20,21);1H.
What are the key properties of 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride?
5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 398.07 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 140816766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).