tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate

C17H20N4O5S — CID 97170973

IUPACtert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@](=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H20N4O5S/c1-17(2,3)26-16(22)20-7-6-12(10-20)27(25)15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3/t12-,27-/m0/s1
InChIKeySEDPPBPJKKKIOR-JWNZJDHWSA-N
MW392.44 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate (PubChem CID 97170973) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
PubChem CID97170973
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Nametert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([S@](=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H20N4O5S/c1-17(2,3)26-16(22)20-7-6-12(10-20)27(25)15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3/t12-,27-/m0/s1
InChIKeySEDPPBPJKKKIOR-JWNZJDHWSA-N
XLogP2.65
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.65
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 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301731
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173052
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171116
tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171119
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate (CID 97170973) is tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([S@](=O)c2cnc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
The InChIKey is SEDPPBPJKKKIOR-JWNZJDHWSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-17(2,3)26-16(22)20-7-6-12(10-20)27(25)15-9-18-14-8-11(21(23)24)4-5-13(14)19-15/h4-5,8-9,12H,6-7,10H2,1-3H3/t12-,27-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97170973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).