methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate

C13H13FN2O5 — CID 176888799

IUPACmethyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate
SMILESCOC(=O)c1cc(N2C[C@@H]3C[C@H]2CO3)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13FN2O5/c1-20-13(17)9-3-12(10(14)4-11(9)16(18)19)15-5-8-2-7(15)6-21-8/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyGXAAUNPSZDHUOQ-YUMQZZPRSA-N
MW296.25 g/mol
LogP1.50
Rot. Bonds3

About methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate

methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate (PubChem CID 176888799) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate
PubChem CID176888799
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namemethyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate
SMILESCOC(=O)c1cc(N2C[C@@H]3C[C@H]2CO3)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13FN2O5/c1-20-13(17)9-3-12(10(14)4-11(9)16(18)19)15-5-8-2-7(15)6-21-8/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyGXAAUNPSZDHUOQ-YUMQZZPRSA-N
XLogP1.50
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.50
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 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
CID 170630233
methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate
CID 165178718
5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170357660
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
CID 175374876
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate?
The IUPAC name of methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate (CID 176888799) is methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate is COC(=O)c1cc(N2C[C@@H]3C[C@H]2CO3)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate?
The InChIKey is GXAAUNPSZDHUOQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-20-13(17)9-3-12(10(14)4-11(9)16(18)19)15-5-8-2-7(15)6-21-8/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate?
methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate has a molecular weight of 296.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate is sourced from PubChem (CID 176888799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).