ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate

C14H17NO3 — CID 91273560

IUPACethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
SMILESCC.COC(=O)c1coc(Cc2ccccc2)n1
InChIInChI=1S/C12H11NO3.C2H6/c1-15-12(14)10-8-16-11(13-10)7-9-5-3-2-4-6-9;1-2/h2-6,8H,7H2,1H3;1-2H3
InChIKeyMFKKSYRIEWKOOE-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.08
Rot. Bonds3

About ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate

ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate (PubChem CID 91273560) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
PubChem CID91273560
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
SMILESCC.COC(=O)c1coc(Cc2ccccc2)n1
InChIInChI=1S/C12H11NO3.C2H6/c1-15-12(14)10-8-16-11(13-10)7-9-5-3-2-4-6-9;1-2/h2-6,8H,7H2,1H3;1-2H3
InChIKeyMFKKSYRIEWKOOE-UHFFFAOYSA-N
XLogP3.08
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate
CID 171983521
methyl 2-[2-(methylamino)propyl]-1,3-oxazole-4-carboxylate
CID 105451384
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
2-[(4-phenylphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 176989464
2-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083847
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 811008
methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
CID 122673312
methyl 2-[[(2-phenylmethoxyacetyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4237865
methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277
methyl 2-[[3-methoxypropyl-(2-phenylmethoxyacetyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4997781
methyl 2-[[(2-bromobenzoyl)-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197406
methyl 2-[[2-(2-trimethylsilylethynyl)anilino]methyl]-1,3-oxazole-4-carboxylate
CID 166350628

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate (CID 91273560) is ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate is CC.COC(=O)c1coc(Cc2ccccc2)n1.
What is the InChIKey of ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate?
The InChIKey is MFKKSYRIEWKOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C2H6/c1-15-12(14)10-8-16-11(13-10)7-9-5-3-2-4-6-9;1-2/h2-6,8H,7H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate?
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 91273560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).