methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate

C15H14FN3O5 — CID 169268559

IUPACmethyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2coc(-c3cc(F)c(C)c([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C15H14FN3O5/c1-8-11(16)3-9(4-13(8)19(21)22)14-17-12(7-24-14)10-5-18(6-10)15(20)23-2/h3-4,7,10H,5-6H2,1-2H3
InChIKeyUYQYLMRKSZQQDW-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.86
Rot. Bonds3

About methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate

methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate (PubChem CID 169268559) has the molecular formula C15H14FN3O5 and a molecular weight of 335.29 g/mol. Its IUPAC name is methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate
PubChem CID169268559
Molecular FormulaC15H14FN3O5
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Namemethyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2coc(-c3cc(F)c(C)c([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C15H14FN3O5/c1-8-11(16)3-9(4-13(8)19(21)22)14-17-12(7-24-14)10-5-18(6-10)15(20)23-2/h3-4,7,10H,5-6H2,1-2H3
InChIKeyUYQYLMRKSZQQDW-UHFFFAOYSA-N
XLogP2.86
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.86
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 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate
CID 171656330
4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
CID 62087189
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate
CID 171655762
1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55777930
methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
CID 175231610
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline
CID 133360951
methyl 3-[3-[3-fluoro-5-[(7-methoxyimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 169268502
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
methyl 3-[3-[3-[(6-cyanopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-5-fluoro-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 175946410
4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate (CID 169268559) is methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate is COC(=O)N1CC(c2coc(-c3cc(F)c(C)c([N+](=O)[O-])c3)n2)C1.
What is the InChIKey of methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate?
The InChIKey is UYQYLMRKSZQQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O5/c1-8-11(16)3-9(4-13(8)19(21)22)14-17-12(7-24-14)10-5-18(6-10)15(20)23-2/h3-4,7,10H,5-6H2,1-2H3.
What are the key properties of methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate?
methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate has a molecular weight of 335.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 169268559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).