benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C18H17NO3 — CID 46201336

IUPACbenzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C18H17NO3/c1-13-7-9-15(10-8-13)17-19-16(12-21-17)18(20)22-11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyQOYKRWCWXDDOGU-INIZCTEOSA-N
MW295.34 g/mol
LogP2.88
Rot. Bonds4

About benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201336) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201336
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namebenzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C18H17NO3/c1-13-7-9-15(10-8-13)17-19-16(12-21-17)18(20)22-11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyQOYKRWCWXDDOGU-INIZCTEOSA-N
XLogP2.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201336) is benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is Cc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1.
What is the InChIKey of benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is QOYKRWCWXDDOGU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-7-9-15(10-8-13)17-19-16(12-21-17)18(20)22-11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).