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

C12H13NO3 — CID 719711

IUPACmethyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1C
InChIInChI=1S/C12H13NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1
InChIKeyYBKQIWQAEPMIFG-WPRPVWTQSA-N
MW219.24 g/mol
LogP1.39
Rot. Bonds2

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

methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 719711) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID719711
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1C
InChIInChI=1S/C12H13NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1
InChIKeyYBKQIWQAEPMIFG-WPRPVWTQSA-N
XLogP1.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 719711) is methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1C.
What is the InChIKey of methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is YBKQIWQAEPMIFG-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1.
What are the key properties of methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 719711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).