methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate

C14H16N2O5 — CID 616232

IUPACmethyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1(CC[N+](=O)[O-])N=C(c2ccccc2)OC1C
InChIInChI=1S/C14H16N2O5/c1-10-14(13(17)20-2,8-9-16(18)19)15-12(21-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyDPLIQOVGJKEOPV-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.43
Rot. Bonds5

About methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate

methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 616232) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID616232
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1(CC[N+](=O)[O-])N=C(c2ccccc2)OC1C
InChIInChI=1S/C14H16N2O5/c1-10-14(13(17)20-2,8-9-16(18)19)15-12(21-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyDPLIQOVGJKEOPV-UHFFFAOYSA-N
XLogP1.43
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,5R)-4-ethyl-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate
CID 58807302
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11832702
methyl 4-(1-hydroxyethyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 570115
methyl (4R,5S)-4-benzyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 10761738
methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate
CID 23778081
methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130327741
methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate
CID 130327798
methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130360929
ethyl (4R,5R)-4-(2-fluoro-4-nitrophenyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 46930693
(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23919992
methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 23920263

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 616232) is methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is COC(=O)C1(CC[N+](=O)[O-])N=C(c2ccccc2)OC1C.
What is the InChIKey of methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is DPLIQOVGJKEOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-10-14(13(17)20-2,8-9-16(18)19)15-12(21-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 616232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).