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

C18H17NO4 — CID 25010970

IUPACbenzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C18H17NO4/c1-21-15-9-7-14(8-10-15)17-19-16(12-22-17)18(20)23-11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyNGHJSXVZUPXCMJ-INIZCTEOSA-N
MW311.34 g/mol
LogP2.58
Rot. Bonds5

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

benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 25010970) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID25010970
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namebenzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C18H17NO4/c1-21-15-9-7-14(8-10-15)17-19-16(12-22-17)18(20)23-11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyNGHJSXVZUPXCMJ-INIZCTEOSA-N
XLogP2.58
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.58
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-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 25010970) is benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1.
What is the InChIKey of benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is NGHJSXVZUPXCMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-15-9-7-14(8-10-15)17-19-16(12-22-17)18(20)23-11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 25010970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).