tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate

C18H22N4O5S — CID 97173052

IUPACtert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1cnc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(23)21-8-4-5-13(21)11-28(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/t13-,28-/m0/s1
InChIKeyYCYRGRFZVNULRN-OIJAAMDRSA-N
MW406.46 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97173052) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID97173052
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nametert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1cnc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(23)21-8-4-5-13(21)11-28(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/t13-,28-/m0/s1
InChIKeyYCYRGRFZVNULRN-OIJAAMDRSA-N
XLogP3.05
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
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 (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
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 (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2R)-2-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173017
tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173034
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl (2R)-2-[[(R)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate (CID 97173052) is tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1cnc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YCYRGRFZVNULRN-OIJAAMDRSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-18(2,3)27-17(23)21-8-4-5-13(21)11-28(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/t13-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97173052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).