tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate

C17H20N4O5S — CID 71629800

IUPACtert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H20N4O5S/c1-17(2,3)26-16(22)20-7-6-12(10-20)27(25)15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3
InChIKeySEDPPBPJKKKIOR-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate

tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate (PubChem CID 71629800) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
PubChem CID71629800
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Nametert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H20N4O5S/c1-17(2,3)26-16(22)20-7-6-12(10-20)27(25)15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3
InChIKeySEDPPBPJKKKIOR-UHFFFAOYSA-N
XLogP2.65
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate (CID 71629800) is tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
The InChIKey is SEDPPBPJKKKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-17(2,3)26-16(22)20-7-6-12(10-20)27(25)15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate?
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71629800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).