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

C15H16FN3O3 — CID 177168427

IUPACmethyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2cc(-c3cc(N)c(C)cc3F)no2)C1
InChIInChI=1S/C15H16FN3O3/c1-8-3-11(16)10(4-12(8)17)13-5-14(22-18-13)9-6-19(7-9)15(20)21-2/h3-5,9H,6-7,17H2,1-2H3
InChIKeyUVEMVVDSOCOGDH-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.54
Rot. Bonds2

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

methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate (PubChem CID 177168427) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
PubChem CID177168427
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Namemethyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2cc(-c3cc(N)c(C)cc3F)no2)C1
InChIInChI=1S/C15H16FN3O3/c1-8-3-11(16)10(4-12(8)17)13-5-14(22-18-13)9-6-19(7-9)15(20)21-2/h3-5,9H,6-7,17H2,1-2H3
InChIKeyUVEMVVDSOCOGDH-UHFFFAOYSA-N
XLogP2.54
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(3-amino-4-methylphenyl)-1H-pyrazol-5-yl]azetidine-1-carboxylate
CID 141430333
ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate
CID 171655762
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
methyl (5R)-6-(4-amino-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560380
methyl 3-(2-amino-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 156820250
3-(5-chloro-2-fluoro-4-methylphenyl)-1,2-oxazol-5-amine
CID 117325886
methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 175682825
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 90505051
3-(2-fluoro-4-methyl-5-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421259
4-[3-amino-6-(1-methoxycarbonylpiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045383
tert-butyl 2-[3-(3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691235

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate (CID 177168427) is methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate is COC(=O)N1CC(c2cc(-c3cc(N)c(C)cc3F)no2)C1.
What is the InChIKey of methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
The InChIKey is UVEMVVDSOCOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-8-3-11(16)10(4-12(8)17)13-5-14(22-18-13)9-6-19(7-9)15(20)21-2/h3-5,9H,6-7,17H2,1-2H3.
What are the key properties of methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5-amino-2-fluoro-4-methylphenyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 177168427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).