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

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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).