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

C18H22N4O5S — CID 71630969

IUPACtert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(23)21-8-4-5-13(11-21)28(26)16-10-19-15-9-12(22(24)25)6-7-14(15)20-16/h6-7,9-10,13H,4-5,8,11H2,1-3H3
InChIKeyUKWPEWMOSYHXNW-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.05
Rot. Bonds3

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

tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate (PubChem CID 71630969) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
PubChem CID71630969
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nametert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(23)21-8-4-5-13(11-21)28(26)16-10-19-15-9-12(22(24)25)6-7-14(15)20-16/h6-7,9-10,13H,4-5,8,11H2,1-3H3
InChIKeyUKWPEWMOSYHXNW-UHFFFAOYSA-N
XLogP3.05
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.05
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 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-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173052
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301731
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate (CID 71630969) is tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(S(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate?
The InChIKey is UKWPEWMOSYHXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-18(2,3)27-17(23)21-8-4-5-13(11-21)28(26)16-10-19-15-9-12(22(24)25)6-7-14(15)20-16/h6-7,9-10,13H,4-5,8,11H2,1-3H3.
What are the key properties of tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate?
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.05, 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)sulfinylpiperidine-1-carboxylate is sourced from PubChem (CID 71630969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).