ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride

C7H13ClN2O3 — CID 163398820

IUPACethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC(CN)=NO1.Cl
InChIInChI=1S/C7H12N2O3.ClH/c1-2-11-7(10)6-3-5(4-8)9-12-6;/h6H,2-4,8H2,1H3;1H
InChIKeyYTNUWOHLLKMYEU-UHFFFAOYSA-N
MW208.64 g/mol
LogP0.07
Rot. Bonds3

About ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride

ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride (PubChem CID 163398820) has the molecular formula C7H13ClN2O3 and a molecular weight of 208.64 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride
PubChem CID163398820
Molecular FormulaC7H13ClN2O3
Molecular Weight208.64 g/mol
Exact Mass208.06
IUPAC Nameethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1CC(CN)=NO1.Cl
InChIInChI=1S/C7H12N2O3.ClH/c1-2-11-7(10)6-3-5(4-8)9-12-6;/h6H,2-4,8H2,1H3;1H
InChIKeyYTNUWOHLLKMYEU-UHFFFAOYSA-N
XLogP0.07
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
methyl (5R)-3-(1,3-dioxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 1403905
methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 23264624
ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 15445660
ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520
ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398797
ethyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 86331891
ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 163398304
ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398510
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 3-[3-(cyclopentyloxymethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 139722263
ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 45217803

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride (CID 163398820) is ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride is CCOC(=O)C1CC(CN)=NO1.Cl.
What is the InChIKey of ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride?
The InChIKey is YTNUWOHLLKMYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3.ClH/c1-2-11-7(10)6-3-5(4-8)9-12-6;/h6H,2-4,8H2,1H3;1H.
What are the key properties of ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride?
ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride has a molecular weight of 208.64 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 163398820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).