benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane

C13H17NO3 — CID 157346143

IUPACbenzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
SMILESC.CC1=NC(C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C12H13NO3.CH4/c1-9-13-11(8-15-9)12(14)16-7-10-5-3-2-4-6-10;/h2-6,11H,7-8H2,1H3;1H4
InChIKeyGRIIQHZBSZRKJH-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.18
Rot. Bonds3

About benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane

benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane (PubChem CID 157346143) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane.

Molecular Properties

Compound Namebenzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
PubChem CID157346143
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
SMILESC.CC1=NC(C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C12H13NO3.CH4/c1-9-13-11(8-15-9)12(14)16-7-10-5-3-2-4-6-10;/h2-6,11H,7-8H2,1H3;1H4
InChIKeyGRIIQHZBSZRKJH-UHFFFAOYSA-N
XLogP2.18
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201175
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201338
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 20775652
benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66574427
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane?
The IUPAC name of benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane (CID 157346143) is benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane.
What is the SMILES notation for benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane?
The canonical SMILES for benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane is C.CC1=NC(C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane?
The InChIKey is GRIIQHZBSZRKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.CH4/c1-9-13-11(8-15-9)12(14)16-7-10-5-3-2-4-6-10;/h2-6,11H,7-8H2,1H3;1H4.
What are the key properties of benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane?
benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane has a molecular weight of 235.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane is sourced from PubChem (CID 157346143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).