dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate

C14H16N2O8S — CID 10809271

IUPACdimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C(=O)OC)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O8S/c1-23-13(17)11-7-8-12(14(18)24-2)15(11)25(21,22)10-5-3-9(4-6-10)16(19)20/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyRDSYKFLXXQATGQ-VXGBXAGGSA-N
MW372.36 g/mol
LogP0.46
Rot. Bonds5

About dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate

dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate (PubChem CID 10809271) has the molecular formula C14H16N2O8S and a molecular weight of 372.36 g/mol. Its IUPAC name is dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate
PubChem CID10809271
Molecular FormulaC14H16N2O8S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Namedimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C(=O)OC)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O8S/c1-23-13(17)11-7-8-12(14(18)24-2)15(11)25(21,22)10-5-3-9(4-6-10)16(19)20/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyRDSYKFLXXQATGQ-VXGBXAGGSA-N
XLogP0.46
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate (CID 10809271) is dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate is COC(=O)[C@H]1CC[C@H](C(=O)OC)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate?
The InChIKey is RDSYKFLXXQATGQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16N2O8S/c1-23-13(17)11-7-8-12(14(18)24-2)15(11)25(21,22)10-5-3-9(4-6-10)16(19)20/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate?
dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate has a molecular weight of 372.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate is sourced from PubChem (CID 10809271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).