tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate

C18H23N3O4S — CID 97172970

IUPACtert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CS(=O)(=O)c1cnc2ccccc2n1
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)21-10-6-7-13(21)12-26(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-/m1/s1
InChIKeyJBLDJNZBJXABRN-CYBMUJFWSA-N
MW377.47 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate (PubChem CID 97172970) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
PubChem CID97172970
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nametert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CS(=O)(=O)c1cnc2ccccc2n1
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)21-10-6-7-13(21)12-26(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-/m1/s1
InChIKeyJBLDJNZBJXABRN-CYBMUJFWSA-N
XLogP2.80
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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 2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 71631465
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97172959
tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176679
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
CID 97171844
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765
tert-butyl (2S)-2-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168351
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl 2-[[(3-aminoquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647704
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate (CID 97172970) is tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CS(=O)(=O)c1cnc2ccccc2n1.
What is the InChIKey of tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is JBLDJNZBJXABRN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)21-10-6-7-13(21)12-26(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-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(quinoxalin-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97172970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).