methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C12H14N2O6S — CID 3101216

IUPACmethyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c1-20-12(15)11-3-2-8-13(11)21(18,19)10-6-4-9(5-7-10)14(16)17/h4-7,11H,2-3,8H2,1H3
InChIKeyXVGZQYMCDSEVNG-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.92
Rot. Bonds4

About methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3101216) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3101216
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namemethyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c1-20-12(15)11-3-2-8-13(11)21(18,19)10-6-4-9(5-7-10)14(16)17/h4-7,11H,2-3,8H2,1H3
InChIKeyXVGZQYMCDSEVNG-UHFFFAOYSA-N
XLogP0.92
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.92
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 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3101216) is methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XVGZQYMCDSEVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-20-12(15)11-3-2-8-13(11)21(18,19)10-6-4-9(5-7-10)14(16)17/h4-7,11H,2-3,8H2,1H3.
What are the key properties of methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3101216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).