methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride

C14H19ClN2O3 — CID 163398898

IUPACmethyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCOC(=O)C1(Cc2ccccc2)CC([C@H](C)N)=NO1.Cl
InChIInChI=1S/C14H18N2O3.ClH/c1-10(15)12-9-14(19-16-12,13(17)18-2)8-11-6-4-3-5-7-11;/h3-7,10H,8-9,15H2,1-2H3;1H/t10-,14?;/m0./s1
InChIKeyBAMHTKJZMFTAHX-LTLOVSHISA-N
MW298.77 g/mol
LogP1.69
Rot. Bonds4

About methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride

methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride (PubChem CID 163398898) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
PubChem CID163398898
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCOC(=O)C1(Cc2ccccc2)CC([C@H](C)N)=NO1.Cl
InChIInChI=1S/C14H18N2O3.ClH/c1-10(15)12-9-14(19-16-12,13(17)18-2)8-11-6-4-3-5-7-11;/h3-7,10H,8-9,15H2,1-2H3;1H/t10-,14?;/m0./s1
InChIKeyBAMHTKJZMFTAHX-LTLOVSHISA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 163398843
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163397990
methyl 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398469
methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398107
methyl 5-benzyl-3-[[(1-propan-2-yl-3-pyridin-4-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398892
methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398012
5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
CID 163398280
methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398704
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride (CID 163398898) is methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride is COC(=O)C1(Cc2ccccc2)CC([C@H](C)N)=NO1.Cl.
What is the InChIKey of methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride?
The InChIKey is BAMHTKJZMFTAHX-LTLOVSHISA-N. The full InChI is InChI=1S/C14H18N2O3.ClH/c1-10(15)12-9-14(19-16-12,13(17)18-2)8-11-6-4-3-5-7-11;/h3-7,10H,8-9,15H2,1-2H3;1H/t10-,14?;/m0./s1.
What are the key properties of methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride?
methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride has a molecular weight of 298.77 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 163398898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).