diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate

C22H23FN2O6 — CID 102577766

IUPACdiethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
SMILESCCOC(=O)C(/N=C/c1ccc(F)cc1)(C(=O)OCC)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23FN2O6/c1-3-30-20(26)22(21(27)31-4-2,24-14-16-10-12-18(23)13-11-16)19(15-25(28)29)17-8-6-5-7-9-17/h5-14,19H,3-4,15H2,1-2H3/b24-14+/t19-/m0/s1
InChIKeyXNRAHCDXWQDRLT-OEBVFIGYSA-N
MW430.43 g/mol
LogP3.17
Rot. Bonds10

About diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate

diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate (PubChem CID 102577766) has the molecular formula C22H23FN2O6 and a molecular weight of 430.43 g/mol. Its IUPAC name is diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
PubChem CID102577766
Molecular FormulaC22H23FN2O6
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Namediethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
SMILESCCOC(=O)C(/N=C/c1ccc(F)cc1)(C(=O)OCC)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23FN2O6/c1-3-30-20(26)22(21(27)31-4-2,24-14-16-10-12-18(23)13-11-16)19(15-25(28)29)17-8-6-5-7-9-17/h5-14,19H,3-4,15H2,1-2H3/b24-14+/t19-/m0/s1
InChIKeyXNRAHCDXWQDRLT-OEBVFIGYSA-N
XLogP3.17
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 122383106
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
CID 162397983
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The IUPAC name of diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate (CID 102577766) is diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate is CCOC(=O)C(/N=C/c1ccc(F)cc1)(C(=O)OCC)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The InChIKey is XNRAHCDXWQDRLT-OEBVFIGYSA-N. The full InChI is InChI=1S/C22H23FN2O6/c1-3-30-20(26)22(21(27)31-4-2,24-14-16-10-12-18(23)13-11-16)19(15-25(28)29)17-8-6-5-7-9-17/h5-14,19H,3-4,15H2,1-2H3/b24-14+/t19-/m0/s1.
What are the key properties of diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate has a molecular weight of 430.43 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate is sourced from PubChem (CID 102577766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).