tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate

C19H24N4O4S — CID 71303162

IUPACtert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2cnc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H24N4O4S/c1-19(2,3)27-18(24)22-8-6-13(7-9-22)12-28-17-11-20-16-10-14(23(25)26)4-5-15(16)21-17/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyWKWILTKBGFDXDZ-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 71303162) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID71303162
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Nametert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2cnc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H24N4O4S/c1-19(2,3)27-18(24)22-8-6-13(7-9-22)12-28-17-11-20-16-10-14(23(25)26)4-5-15(16)21-17/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyWKWILTKBGFDXDZ-UHFFFAOYSA-N
XLogP4.28
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.28
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 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 71303162) is tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSc2cnc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is WKWILTKBGFDXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-19(2,3)27-18(24)22-8-6-13(7-9-22)12-28-17-11-20-16-10-14(23(25)26)4-5-15(16)21-17/h4-5,10-11,13H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71303162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).