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

C14H19ClN2O3 — CID 163398012

IUPACmethyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCOC(=O)C1(C(C)c2ccccc2)CC(CN)=NO1.Cl
InChIInChI=1S/C14H18N2O3.ClH/c1-10(11-6-4-3-5-7-11)14(13(17)18-2)8-12(9-15)16-19-14;/h3-7,10H,8-9,15H2,1-2H3;1H
InChIKeyOCDHLIBACPWNLL-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.86
Rot. Bonds4

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

methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride (PubChem CID 163398012) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
PubChem CID163398012
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCOC(=O)C1(C(C)c2ccccc2)CC(CN)=NO1.Cl
InChIInChI=1S/C14H18N2O3.ClH/c1-10(11-6-4-3-5-7-11)14(13(17)18-2)8-12(9-15)16-19-14;/h3-7,10H,8-9,15H2,1-2H3;1H
InChIKeyOCDHLIBACPWNLL-UHFFFAOYSA-N
XLogP1.86
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398797
methyl (5S)-5-[(1R)-1-hydroxy-2-methylpropyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 10265510
methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398898
5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxamide
CID 163398617
methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 44607058
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 163398843
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
3-amino-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-phenylpropanamide;hydrochloride
CID 119817851
methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371731
3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride
CID 174903167
methyl 4-amino-2-phenylpentanoate
CID 57041145

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride (CID 163398012) is methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride is COC(=O)C1(C(C)c2ccccc2)CC(CN)=NO1.Cl.
What is the InChIKey of methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The InChIKey is OCDHLIBACPWNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.ClH/c1-10(11-6-4-3-5-7-11)14(13(17)18-2)8-12(9-15)16-19-14;/h3-7,10H,8-9,15H2,1-2H3;1H.
What are the key properties of methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride?
methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride has a molecular weight of 298.77 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 163398012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).