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

C18H14N2O3 — CID 46201340

IUPACbenzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESN#Cc1cccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)c1
InChIInChI=1S/C18H14N2O3/c19-10-14-7-4-8-15(9-14)17-20-16(12-22-17)18(21)23-11-13-5-2-1-3-6-13/h1-9,16H,11-12H2/t16-/m0/s1
InChIKeyXVOGGJLDVYWJDO-INIZCTEOSA-N
MW306.32 g/mol
LogP2.45
Rot. Bonds4

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

benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201340) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201340
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namebenzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESN#Cc1cccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)c1
InChIInChI=1S/C18H14N2O3/c19-10-14-7-4-8-15(9-14)17-20-16(12-22-17)18(21)23-11-13-5-2-1-3-6-13/h1-9,16H,11-12H2/t16-/m0/s1
InChIKeyXVOGGJLDVYWJDO-INIZCTEOSA-N
XLogP2.45
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201340) is benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is N#Cc1cccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)c1.
What is the InChIKey of benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XVOGGJLDVYWJDO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14N2O3/c19-10-14-7-4-8-15(9-14)17-20-16(12-22-17)18(21)23-11-13-5-2-1-3-6-13/h1-9,16H,11-12H2/t16-/m0/s1.
What are the key properties of benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(3-cyanophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).