[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate

C20H16FN3O6 — CID 8748919

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1c(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)noc1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O6/c1-12-17(23-30-19(12)13-5-7-15(21)8-6-13)11-29-18(25)10-22-20(26)14-3-2-4-16(9-14)24(27)28/h2-9H,10-11H2,1H3,(H,22,26)
InChIKeyCRVGDSUPAPNBAE-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.17
Rot. Bonds7

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 8748919) has the molecular formula C20H16FN3O6 and a molecular weight of 413.36 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID8748919
Molecular FormulaC20H16FN3O6
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1c(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)noc1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O6/c1-12-17(23-30-19(12)13-5-7-15(21)8-6-13)11-29-18(25)10-22-20(26)14-3-2-4-16(9-14)24(27)28/h2-9H,10-11H2,1H3,(H,22,26)
InChIKeyCRVGDSUPAPNBAE-UHFFFAOYSA-N
XLogP3.17
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
CID 8743878
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 71845861
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 8751595
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55910145
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate (CID 8748919) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate is Cc1c(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is CRVGDSUPAPNBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O6/c1-12-17(23-30-19(12)13-5-7-15(21)8-6-13)11-29-18(25)10-22-20(26)14-3-2-4-16(9-14)24(27)28/h2-9H,10-11H2,1H3,(H,22,26).
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 413.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 8748919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).