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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Related Compounds

ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398510
ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398294
ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398672
ethyl 5-ethyl-3-(hydroxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 68834755
ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 142637042
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398012
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propyl-4H-1,2-oxazole-5-carboxylate
CID 163398619
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
CID 152760490

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).