tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate

C28H35N3O5 — CID 137471166

IUPACtert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3/t19-,26?/m0/s1
InChIKeyWYTASRBUJCPVKB-SXMXNQBWSA-N
MW493.60 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 137471166) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID137471166
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nametert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3/t19-,26?/m0/s1
InChIKeyWYTASRBUJCPVKB-SXMXNQBWSA-N
XLogP5.74
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 137471166) is tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WYTASRBUJCPVKB-SXMXNQBWSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3/t19-,26?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137471166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).