[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium

C16H20FN4O4+ — CID 142236789

IUPAC[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium
SMILESCN=[N+]=NCC1CN(c2ccc(C(=O)OC(C)(C)C)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20FN4O4/c1-16(2,3)25-14(22)12-6-5-10(7-13(12)17)21-9-11(24-15(21)23)8-19-20-18-4/h5-7,11H,8-9H2,1-4H3/q+1
InChIKeyZXOLVWWNYVPIDF-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.71
Rot. Bonds4

About [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium

[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium (PubChem CID 142236789) has the molecular formula C16H20FN4O4+ and a molecular weight of 351.36 g/mol. Its IUPAC name is [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium.

Molecular Properties

Compound Name[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium
PubChem CID142236789
Molecular FormulaC16H20FN4O4+
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium
SMILESCN=[N+]=NCC1CN(c2ccc(C(=O)OC(C)(C)C)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20FN4O4/c1-16(2,3)25-14(22)12-6-5-10(7-13(12)17)21-9-11(24-15(21)23)8-19-20-18-4/h5-7,11H,8-9H2,1-4H3/q+1
InChIKeyZXOLVWWNYVPIDF-UHFFFAOYSA-N
XLogP2.71
TPSA94.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216
tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate
CID 142967147
[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
CID 59905901
[[4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
CID 22966220
tert-butyl 2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)benzoate
CID 141011533
tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate
CID 59531555
tert-butyl 1-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carboxylate
CID 11175563
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 71145958

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium?
The IUPAC name of [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium (CID 142236789) is [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium.
What is the SMILES notation for [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium?
The canonical SMILES for [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium is CN=[N+]=NCC1CN(c2ccc(C(=O)OC(C)(C)C)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium?
The InChIKey is ZXOLVWWNYVPIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN4O4/c1-16(2,3)25-14(22)12-6-5-10(7-13(12)17)21-9-11(24-15(21)23)8-19-20-18-4/h5-7,11H,8-9H2,1-4H3/q+1.
What are the key properties of [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium?
[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium has a molecular weight of 351.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium is sourced from PubChem (CID 142236789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).