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

C18H17NO3 — CID 46201291

IUPACbenzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(Cc2ccccc2)=N1
InChIInChI=1S/C18H17NO3/c20-18(22-12-15-9-5-2-6-10-15)16-13-21-17(19-16)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyZRJLXRFMXRCJNL-INIZCTEOSA-N
MW295.34 g/mol
LogP2.77
Rot. Bonds5

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

benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201291) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201291
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namebenzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(Cc2ccccc2)=N1
InChIInChI=1S/C18H17NO3/c20-18(22-12-15-9-5-2-6-10-15)16-13-21-17(19-16)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyZRJLXRFMXRCJNL-INIZCTEOSA-N
XLogP2.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
Benzyl 2-amino-3-(benzyloxy)propanoate hydrochloride
CID 14104115
benzyl (4S)-2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 17756812
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201175
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201291) is benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(Cc2ccccc2)=N1.
What is the InChIKey of benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is ZRJLXRFMXRCJNL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO3/c20-18(22-12-15-9-5-2-6-10-15)16-13-21-17(19-16)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1.
What are the key properties of benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).