methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate

C12H13FN2O5S — CID 68786325

IUPACmethyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)CN1S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13FN2O5S/c1-20-12(16)11-6-8(13)7-14(11)21(19)10-4-2-9(3-5-10)15(17)18/h2-5,8,11H,6-7H2,1H3
InChIKeyYAGPSQZUTRTZAX-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.20
Rot. Bonds4

About methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate

methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate (PubChem CID 68786325) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate
PubChem CID68786325
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Namemethyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)CN1S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13FN2O5S/c1-20-12(16)11-6-8(13)7-14(11)21(19)10-4-2-9(3-5-10)15(17)18/h2-5,8,11H,6-7H2,1H3
InChIKeyYAGPSQZUTRTZAX-UHFFFAOYSA-N
XLogP1.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate (CID 68786325) is methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate is COC(=O)C1CC(F)CN1S(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate?
The InChIKey is YAGPSQZUTRTZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-20-12(16)11-6-8(13)7-14(11)21(19)10-4-2-9(3-5-10)15(17)18/h2-5,8,11H,6-7H2,1H3.
What are the key properties of methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate?
methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate is sourced from PubChem (CID 68786325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).