dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate

C14H16FNO7 — CID 102507838

IUPACdimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C14H16FNO7/c1-21-10-6-4-9(5-7-10)11(8-16(19)20)14(15,12(17)22-2)13(18)23-3/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyIZWTXGDEZHWTTK-LLVKDONJSA-N
MW329.28 g/mol
LogP1.11
Rot. Bonds7

About dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate

dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate (PubChem CID 102507838) has the molecular formula C14H16FNO7 and a molecular weight of 329.28 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
PubChem CID102507838
Molecular FormulaC14H16FNO7
Molecular Weight329.28 g/mol
Exact Mass329.09
IUPAC Namedimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C14H16FNO7/c1-21-10-6-4-9(5-7-10)11(8-16(19)20)14(15,12(17)22-2)13(18)23-3/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyIZWTXGDEZHWTTK-LLVKDONJSA-N
XLogP1.11
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.11
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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Related Compounds

dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
CID 102335165
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate
CID 10519939
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
N-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
CID 90444062

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate (CID 102507838) is dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate is COC(=O)C(F)(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
The InChIKey is IZWTXGDEZHWTTK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16FNO7/c1-21-10-6-4-9(5-7-10)11(8-16(19)20)14(15,12(17)22-2)13(18)23-3/h4-7,11H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate?
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate has a molecular weight of 329.28 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 102507838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).