dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate

C18H24N2O8S2 — CID 139095675

IUPACdimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@](SC(C)(C)C)(C(=O)OC)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O8S2/c1-17(2,3)29-18(16(22)28-5)10-14(15(21)27-4)19(11-18)30(25,26)13-8-6-12(7-9-13)20(23)24/h6-9,14H,10-11H2,1-5H3/t14-,18+/m0/s1
InChIKeyFGQHUZYNVKQRDE-KBXCAEBGSA-N
MW460.53 g/mol
LogP1.97
Rot. Bonds6

About dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate

dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate (PubChem CID 139095675) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
PubChem CID139095675
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC Namedimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@](SC(C)(C)C)(C(=O)OC)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O8S2/c1-17(2,3)29-18(16(22)28-5)10-14(15(21)27-4)19(11-18)30(25,26)13-8-6-12(7-9-13)20(23)24/h6-9,14H,10-11H2,1-5H3/t14-,18+/m0/s1
InChIKeyFGQHUZYNVKQRDE-KBXCAEBGSA-N
XLogP1.97
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate (CID 139095675) is dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@](SC(C)(C)C)(C(=O)OC)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The InChIKey is FGQHUZYNVKQRDE-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24N2O8S2/c1-17(2,3)29-18(16(22)28-5)10-14(15(21)27-4)19(11-18)30(25,26)13-8-6-12(7-9-13)20(23)24/h6-9,14H,10-11H2,1-5H3/t14-,18+/m0/s1.
What are the key properties of dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate has a molecular weight of 460.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 139095675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).