tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate

C18H23N3O4S — CID 97171844

IUPACtert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2cnc3ccccc3n2)C1
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)21-10-6-7-13(12-21)26(23,24)16-11-19-14-8-4-5-9-15(14)20-16/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyYWCFBOWZHKVPRQ-ZDUSSCGKSA-N
MW377.47 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate

tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate (PubChem CID 97171844) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
PubChem CID97171844
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nametert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2cnc3ccccc3n2)C1
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)21-10-6-7-13(12-21)26(23,24)16-11-19-14-8-4-5-9-15(14)20-16/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyYWCFBOWZHKVPRQ-ZDUSSCGKSA-N
XLogP2.80
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
CID 97171838
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3S)-3-(2-quinoxalin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172159
tert-butyl 2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 71631465
tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97172970
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate (CID 97171844) is tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2cnc3ccccc3n2)C1.
What is the InChIKey of tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate?
The InChIKey is YWCFBOWZHKVPRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)21-10-6-7-13(12-21)26(23,24)16-11-19-14-8-4-5-9-15(14)20-16/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate?
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 97171844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).