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

C16H16N2O3 — CID 139762781

IUPACmethyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)OC1c1cccn1C
InChIInChI=1S/C16H16N2O3/c1-18-10-6-9-12(18)14-13(16(19)20-2)17-15(21-14)11-7-4-3-5-8-11/h3-10,13-14H,1-2H3
InChIKeyJOWDCTHCFKTYAZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.08
Rot. Bonds3

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

methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 139762781) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID139762781
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namemethyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)OC1c1cccn1C
InChIInChI=1S/C16H16N2O3/c1-18-10-6-9-12(18)14-13(16(19)20-2)17-15(21-14)11-7-4-3-5-8-11/h3-10,13-14H,1-2H3
InChIKeyJOWDCTHCFKTYAZ-UHFFFAOYSA-N
XLogP2.08
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762865
methyl (4S,5R)-5-(5-methylfuran-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762759
methyl (4S,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762765
methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11199655
methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15833692
methyl (4R,5S)-2-(4-methoxyphenyl)-5-pyridin-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10403226
methyl (4R,5R)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10087686
methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
methyl (4S,5R)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11289607
methyl (4R,5S)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10380113

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 139762781) is methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1N=C(c2ccccc2)OC1c1cccn1C.
What is the InChIKey of methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is JOWDCTHCFKTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-18-10-6-9-12(18)14-13(16(19)20-2)17-15(21-14)11-7-4-3-5-8-11/h3-10,13-14H,1-2H3.
What are the key properties of methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139762781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).