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

C19H19NO4 — CID 46201179

IUPACbenzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C19H19NO4/c1-2-22-16-10-8-15(9-11-16)18-20-17(13-23-18)19(21)24-12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyYQOMEQOMLAGGNX-KRWDZBQOSA-N
MW325.36 g/mol
LogP2.97
Rot. Bonds6

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

benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201179) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201179
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C19H19NO4/c1-2-22-16-10-8-15(9-11-16)18-20-17(13-23-18)19(21)24-12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKeyYQOMEQOMLAGGNX-KRWDZBQOSA-N
XLogP2.97
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201179) is benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1.
What is the InChIKey of benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is YQOMEQOMLAGGNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-22-16-10-8-15(9-11-16)18-20-17(13-23-18)19(21)24-12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1.
What are the key properties of benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).