tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate

C17H20FN3O5S — CID 168675109

IUPACtert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(N3CC(CS(=O)(=O)F)CC3=O)cccc21
InChIInChI=1S/C17H20FN3O5S/c1-17(2,3)26-16(23)21-14-6-4-5-13(12(14)8-19-21)20-9-11(7-15(20)22)10-27(18,24)25/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyQAPFCJSPYPCURU-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate

tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate (PubChem CID 168675109) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
PubChem CID168675109
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Nametert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(N3CC(CS(=O)(=O)F)CC3=O)cccc21
InChIInChI=1S/C17H20FN3O5S/c1-17(2,3)26-16(23)21-14-6-4-5-13(12(14)8-19-21)20-9-11(7-15(20)22)10-27(18,24)25/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyQAPFCJSPYPCURU-UHFFFAOYSA-N
XLogP2.47
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677708
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
CID 168508126
4-(aminomethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
CID 168660105
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168675053
[1-(2-cyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676196
[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677418
[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676037
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
[1-(8-chloronaphthalen-1-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate (CID 168675109) is tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(N3CC(CS(=O)(=O)F)CC3=O)cccc21.
What is the InChIKey of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate?
The InChIKey is QAPFCJSPYPCURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-17(2,3)26-16(23)21-14-6-4-5-13(12(14)8-19-21)20-9-11(7-15(20)22)10-27(18,24)25/h4-6,8,11H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate?
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate is sourced from PubChem (CID 168675109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).