dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate

C11H12FNO6S — CID 102507825

IUPACdimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C11H12FNO6S/c1-18-9(14)11(12,10(15)19-2)7(6-13(16)17)8-4-3-5-20-8/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyCCNBMGBMSYSXHJ-ZETCQYMHSA-N
MW305.28 g/mol
LogP1.16
Rot. Bonds6

About dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate

dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate (PubChem CID 102507825) has the molecular formula C11H12FNO6S and a molecular weight of 305.28 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate
PubChem CID102507825
Molecular FormulaC11H12FNO6S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Namedimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C11H12FNO6S/c1-18-9(14)11(12,10(15)19-2)7(6-13(16)17)8-4-3-5-20-8/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyCCNBMGBMSYSXHJ-ZETCQYMHSA-N
XLogP1.16
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 51.16
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-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate (CID 102507825) is dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate is COC(=O)C(F)(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate?
The InChIKey is CCNBMGBMSYSXHJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12FNO6S/c1-18-9(14)11(12,10(15)19-2)7(6-13(16)17)8-4-3-5-20-8/h3-5,7H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate?
dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate has a molecular weight of 305.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]propanedioate is sourced from PubChem (CID 102507825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).