methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C12H13FN2O6S — CID 142378931

IUPACmethyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN2O6S/c1-21-12(16)11-3-2-6-14(11)22(19,20)8-4-5-10(15(17)18)9(13)7-8/h4-5,7,11H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyKCLOOUCUHPENOR-NSHDSACASA-N
MW332.31 g/mol
LogP1.06
Rot. Bonds4

About methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 142378931) has the molecular formula C12H13FN2O6S and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID142378931
Molecular FormulaC12H13FN2O6S
Molecular Weight332.31 g/mol
Exact Mass332.05
IUPAC Namemethyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN2O6S/c1-21-12(16)11-3-2-6-14(11)22(19,20)8-4-5-10(15(17)18)9(13)7-8/h4-5,7,11H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyKCLOOUCUHPENOR-NSHDSACASA-N
XLogP1.06
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 142378931) is methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KCLOOUCUHPENOR-NSHDSACASA-N. The full InChI is InChI=1S/C12H13FN2O6S/c1-21-12(16)11-3-2-6-14(11)22(19,20)8-4-5-10(15(17)18)9(13)7-8/h4-5,7,11H,2-3,6H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 142378931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).