tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate

C21H21F9N4O7S — CID 170740910

IUPACtert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C21H21F9N4O7S/c1-17(2,3)40-16(35)32-6-4-12(5-7-32)33-10-11-8-14(34(36)37)15(9-13(11)31-33)41-42(38,39)21(29,30)19(24,25)18(22,23)20(26,27)28/h8-10,12H,4-7H2,1-3H3
InChIKeyDDUKHGDWGXCLIA-UHFFFAOYSA-N
MW644.47 g/mol
LogP5.65
Rot. Bonds7

About tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate (PubChem CID 170740910) has the molecular formula C21H21F9N4O7S and a molecular weight of 644.47 g/mol. Its IUPAC name is tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
PubChem CID170740910
Molecular FormulaC21H21F9N4O7S
Molecular Weight644.47 g/mol
Exact Mass644.10
IUPAC Nametert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C21H21F9N4O7S/c1-17(2,3)40-16(35)32-6-4-12(5-7-32)33-10-11-8-14(34(36)37)15(9-13(11)31-33)41-42(38,39)21(29,30)19(24,25)18(22,23)20(26,27)28/h8-10,12H,4-7H2,1-3H3
InChIKeyDDUKHGDWGXCLIA-UHFFFAOYSA-N
XLogP5.65
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
tert-butyl 4-(5-amino-6-propan-2-yloxyindazol-2-yl)piperidine-1-carboxylate
CID 166536702
tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate
CID 122604704
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-[5-[6-(methoxymethoxy)-2-methylindazol-5-yl]pyrazolo[4,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 168902520
2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
CID 137377624
tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate
CID 170436386
[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]methanol
CID 162721663
9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 172805725
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
CID 91009823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate (CID 170740910) is tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3cc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DDUKHGDWGXCLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F9N4O7S/c1-17(2,3)40-16(35)32-6-4-12(5-7-32)33-10-11-8-14(34(36)37)15(9-13(11)31-33)41-42(38,39)21(29,30)19(24,25)18(22,23)20(26,27)28/h8-10,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate has a molecular weight of 644.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170740910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).