methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate

C16H22N2O3 — CID 163398843

IUPACmethyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC([C@@H](N)C(C)C)=NO1
InChIInChI=1S/C16H22N2O3/c1-11(2)14(17)13-10-16(21-18-13,15(19)20-3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10,17H2,1-3H3/t14-,16?/m0/s1
InChIKeyQTQWOSJUIQIPBK-LBAUFKAWSA-N
MW290.36 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate

methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398843) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
PubChem CID163398843
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC([C@@H](N)C(C)C)=NO1
InChIInChI=1S/C16H22N2O3/c1-11(2)14(17)13-10-16(21-18-13,15(19)20-3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10,17H2,1-3H3/t14-,16?/m0/s1
InChIKeyQTQWOSJUIQIPBK-LBAUFKAWSA-N
XLogP1.90
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398898
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
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
(3S)-3-[[(5R)-5-benzyl-3-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 163764310

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate (CID 163398843) is methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CC([C@@H](N)C(C)C)=NO1.
What is the InChIKey of methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is QTQWOSJUIQIPBK-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)14(17)13-10-16(21-18-13,15(19)20-3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10,17H2,1-3H3/t14-,16?/m0/s1.
What are the key properties of methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).