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

C17H20N4O4S — CID 71301731

IUPACtert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Sc2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H20N4O4S/c1-17(2,3)25-16(22)20-7-6-12(10-20)26-15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyGYMUICRGFXXXBQ-GFCCVEGCSA-N
MW376.44 g/mol
LogP3.64
Rot. Bonds3

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

tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 71301731) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
PubChem CID71301731
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Nametert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Sc2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H20N4O4S/c1-17(2,3)25-16(22)20-7-6-12(10-20)26-15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyGYMUICRGFXXXBQ-GFCCVEGCSA-N
XLogP3.64
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.64
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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Related Compounds

tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629800
tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170973
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 71301801
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate (CID 71301731) is tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Sc2cnc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is GYMUICRGFXXXBQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-17(2,3)25-16(22)20-7-6-12(10-20)26-15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71301731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).