ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate

C17H21F2NO6 — CID 23541886

IUPACditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C17H21F2NO6/c1-16(2,3)25-14(21)12(15(22)26-17(4,5)6)10-7-9(18)8-11(19)13(10)20(23)24/h7-8,12H,1-6H3
InChIKeyPFOJBYJEHUXUMR-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.64
Rot. Bonds4

About ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate

ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate (PubChem CID 23541886) has the molecular formula C17H21F2NO6 and a molecular weight of 373.35 g/mol. Its IUPAC name is ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
PubChem CID23541886
Molecular FormulaC17H21F2NO6
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Nameditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C17H21F2NO6/c1-16(2,3)25-14(21)12(15(22)26-17(4,5)6)10-7-9(18)8-11(19)13(10)20(23)24/h7-8,12H,1-6H3
InChIKeyPFOJBYJEHUXUMR-UHFFFAOYSA-N
XLogP3.64
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
CID 115509946
tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate
CID 14912738
(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118564277
1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
CID 170818529
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890907
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
CID 12700929
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate?
The IUPAC name of ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate (CID 23541886) is ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate?
The InChIKey is PFOJBYJEHUXUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO6/c1-16(2,3)25-14(21)12(15(22)26-17(4,5)6)10-7-9(18)8-11(19)13(10)20(23)24/h7-8,12H,1-6H3.
What are the key properties of ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate?
ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate has a molecular weight of 373.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate is sourced from PubChem (CID 23541886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).