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

C15H21ClN2O3 — CID 163398797

IUPACethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1(CCc2ccccc2)CC(CN)=NO1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-2-19-14(18)15(10-13(11-16)17-20-15)9-8-12-6-4-3-5-7-12;/h3-7H,2,8-11,16H2,1H3;1H
InChIKeyNLQFNQHLBFWUBM-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.08
Rot. Bonds6

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

ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride (PubChem CID 163398797) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
PubChem CID163398797
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nameethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1(CCc2ccccc2)CC(CN)=NO1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-2-19-14(18)15(10-13(11-16)17-20-15)9-8-12-6-4-3-5-7-12;/h3-7H,2,8-11,16H2,1H3;1H
InChIKeyNLQFNQHLBFWUBM-UHFFFAOYSA-N
XLogP2.08
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride (CID 163398797) is ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride is CCOC(=O)C1(CCc2ccccc2)CC(CN)=NO1.Cl.
What is the InChIKey of ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The InChIKey is NLQFNQHLBFWUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c1-2-19-14(18)15(10-13(11-16)17-20-15)9-8-12-6-4-3-5-7-12;/h3-7H,2,8-11,16H2,1H3;1H.
What are the key properties of ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 163398797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).