tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate

C22H25N3O5S — CID 22643433

IUPACtert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3c2cnn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H25N3O5S/c1-22(2,3)30-21(26)24-13-12-16(15-24)29-20-11-7-10-19-18(20)14-23-25(19)31(27,28)17-8-5-4-6-9-17/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyFXSPSYANAMLEEN-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 22643433) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID22643433
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Nametert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3c2cnn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H25N3O5S/c1-22(2,3)30-21(26)24-13-12-16(15-24)29-20-11-7-10-19-18(20)14-23-25(19)31(27,28)17-8-5-4-6-9-17/h4-11,14,16H,12-13,15H2,1-3H3
InChIKeyFXSPSYANAMLEEN-UHFFFAOYSA-N
XLogP3.66
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 69451031
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CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
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tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate (CID 22643433) is tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc3c2cnn3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is FXSPSYANAMLEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-22(2,3)30-21(26)24-13-12-16(15-24)29-20-11-7-10-19-18(20)14-23-25(19)31(27,28)17-8-5-4-6-9-17/h4-11,14,16H,12-13,15H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 22643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).