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

C20H21NO4 — CID 46201294

IUPACbenzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C20H21NO4/c1-2-12-23-17-10-8-16(9-11-17)19-21-18(14-24-19)20(22)25-13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3/t18-/m0/s1
InChIKeyHBPSKDHIWFETCL-SFHVURJKSA-N
MW339.39 g/mol
LogP3.36
Rot. Bonds7

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

benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201294) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201294
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C20H21NO4/c1-2-12-23-17-10-8-16(9-11-17)19-21-18(14-24-19)20(22)25-13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3/t18-/m0/s1
InChIKeyHBPSKDHIWFETCL-SFHVURJKSA-N
XLogP3.36
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.36
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-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201294) is benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1.
What is the InChIKey of benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is HBPSKDHIWFETCL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-12-23-17-10-8-16(9-11-17)19-21-18(14-24-19)20(22)25-13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).