diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate

C17H20N2O8 — CID 101070027

IUPACdiethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1
InChIInChI=1S/C17H20N2O8/c1-3-24-16(20)10-5-11(17(21)25-4-2)18-15(10)9-6-13-14(27-8-26-13)7-12(9)19(22)23/h6-7,10-11,15,18H,3-5,8H2,1-2H3/t10-,11-,15-/m1/s1
InChIKeySGFVQVMGJSCLCV-UEKVPHQBSA-N
MW380.35 g/mol
LogP1.47
Rot. Bonds6

About diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate

diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate (PubChem CID 101070027) has the molecular formula C17H20N2O8 and a molecular weight of 380.35 g/mol. Its IUPAC name is diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate
PubChem CID101070027
Molecular FormulaC17H20N2O8
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Namediethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1
InChIInChI=1S/C17H20N2O8/c1-3-24-16(20)10-5-11(17(21)25-4-2)18-15(10)9-6-13-14(27-8-26-13)7-12(9)19(22)23/h6-7,10-11,15,18H,3-5,8H2,1-2H3/t10-,11-,15-/m1/s1
InChIKeySGFVQVMGJSCLCV-UEKVPHQBSA-N
XLogP1.47
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate (CID 101070027) is diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1.
What is the InChIKey of diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is SGFVQVMGJSCLCV-UEKVPHQBSA-N. The full InChI is InChI=1S/C17H20N2O8/c1-3-24-16(20)10-5-11(17(21)25-4-2)18-15(10)9-6-13-14(27-8-26-13)7-12(9)19(22)23/h6-7,10-11,15,18H,3-5,8H2,1-2H3/t10-,11-,15-/m1/s1.
What are the key properties of diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate?
diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 380.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 101070027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).