tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate

C24H29N3O6S — CID 70116829

IUPACtert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(CCNS(=O)(=O)c3cc(C#N)ccc3O)cc2)C1
InChIInChI=1S/C24H29N3O6S/c1-24(2,3)33-23(29)27-13-11-20(16-27)32-19-7-4-17(5-8-19)10-12-26-34(30,31)22-14-18(15-25)6-9-21(22)28/h4-9,14,20,26,28H,10-13,16H2,1-3H3
InChIKeyGZHDMUDDBCYGBE-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.17
Rot. Bonds7

About tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 70116829) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID70116829
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Nametert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(CCNS(=O)(=O)c3cc(C#N)ccc3O)cc2)C1
InChIInChI=1S/C24H29N3O6S/c1-24(2,3)33-23(29)27-13-11-20(16-27)32-19-7-4-17(5-8-19)10-12-26-34(30,31)22-14-18(15-25)6-9-21(22)28/h4-9,14,20,26,28H,10-13,16H2,1-3H3
InChIKeyGZHDMUDDBCYGBE-UHFFFAOYSA-N
XLogP3.17
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 11081625
tert-butyl (3S)-3-[4-[2-[6-cyano-1-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 57010292
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
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CID 22944148
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate
CID 18536345
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate (CID 70116829) is tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(CCNS(=O)(=O)c3cc(C#N)ccc3O)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is GZHDMUDDBCYGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-24(2,3)33-23(29)27-13-11-20(16-27)32-19-7-4-17(5-8-19)10-12-26-34(30,31)22-14-18(15-25)6-9-21(22)28/h4-9,14,20,26,28H,10-13,16H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70116829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).