dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate

C14H15F2NO7 — CID 118132802

IUPACdimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H15F2NO7/c1-22-7-4-9(15)11(10(16)5-7)8(6-17(20)21)12(13(18)23-2)14(19)24-3/h4-5,8,12H,6H2,1-3H3/t8-/m0/s1
InChIKeyGBVKZIBSIIBEDY-QMMMGPOBSA-N
MW347.27 g/mol
LogP1.30
Rot. Bonds7

About dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate

dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate (PubChem CID 118132802) has the molecular formula C14H15F2NO7 and a molecular weight of 347.27 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate
PubChem CID118132802
Molecular FormulaC14H15F2NO7
Molecular Weight347.27 g/mol
Exact Mass347.08
IUPAC Namedimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H15F2NO7/c1-22-7-4-9(15)11(10(16)5-7)8(6-17(20)21)12(13(18)23-2)14(19)24-3/h4-5,8,12H,6H2,1-3H3/t8-/m0/s1
InChIKeyGBVKZIBSIIBEDY-QMMMGPOBSA-N
XLogP1.30
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate (CID 118132802) is dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1c(F)cc(OC)cc1F.
What is the InChIKey of dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate?
The InChIKey is GBVKZIBSIIBEDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F2NO7/c1-22-7-4-9(15)11(10(16)5-7)8(6-17(20)21)12(13(18)23-2)14(19)24-3/h4-5,8,12H,6H2,1-3H3/t8-/m0/s1.
What are the key properties of dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate?
dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate has a molecular weight of 347.27 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 118132802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).