dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate

C19H24F2N2O8 — CID 126643686

IUPACdimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1c(F)cc(N(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C19H24F2N2O8/c1-19(2,3)31-18(26)22(4)10-7-12(20)14(13(21)8-10)11(9-23(27)28)15(16(24)29-5)17(25)30-6/h7-8,11,15H,9H2,1-6H3
InChIKeyIQAZMFSNFCFHHI-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.66
Rot. Bonds7

About dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate

dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate (PubChem CID 126643686) has the molecular formula C19H24F2N2O8 and a molecular weight of 446.40 g/mol. Its IUPAC name is dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate
PubChem CID126643686
Molecular FormulaC19H24F2N2O8
Molecular Weight446.40 g/mol
Exact Mass446.15
IUPAC Namedimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1c(F)cc(N(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C19H24F2N2O8/c1-19(2,3)31-18(26)22(4)10-7-12(20)14(13(21)8-10)11(9-23(27)28)15(16(24)29-5)17(25)30-6/h7-8,11,15H,9H2,1-6H3
InChIKeyIQAZMFSNFCFHHI-UHFFFAOYSA-N
XLogP2.66
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate with MolForge

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Related Compounds

2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
CID 140776228
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 126669435
dimethyl 2-[(1R)-1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 122583077
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
methyl (2S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-6-nitrohexanoate
CID 11373137
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
2-[(1R)-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
CID 140776243
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate (CID 126643686) is dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate is COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1c(F)cc(N(C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate?
The InChIKey is IQAZMFSNFCFHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O8/c1-19(2,3)31-18(26)22(4)10-7-12(20)14(13(21)8-10)11(9-23(27)28)15(16(24)29-5)17(25)30-6/h7-8,11,15H,9H2,1-6H3.
What are the key properties of dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate?
dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate has a molecular weight of 446.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate is sourced from PubChem (CID 126643686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).