tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite

C38H62IN3O6S2 — CID 171082020

IUPACtert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCC(COC2CCC2)CC1.CCSCc1ccc(O)c(-c2cn(C)c(=O)c3c2ccn3SOI)c1
InChIInChI=1S/C17H17IN2O3S2.C15H27NO3.3C2H6/c1-3-24-10-11-4-5-15(21)13(8-11)14-9-19(2)17(22)16-12(14)6-7-20(16)25-23-18;1-15(2,3)19-14(17)16-9-7-12(8-10-16)11-18-13-5-4-6-13;3*1-2/h4-9,21H,3,10H2,1-2H3;12-13H,4-11H2,1-3H3;3*1-2H3
InChIKeySZJDGMIGNOIZFC-UHFFFAOYSA-N
MW847.97 g/mol
LogP11.02
Rot. Bonds9

About tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite

tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite (PubChem CID 171082020) has the molecular formula C38H62IN3O6S2 and a molecular weight of 847.97 g/mol. Its IUPAC name is tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite.

Molecular Properties

Compound Nametert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite
PubChem CID171082020
Molecular FormulaC38H62IN3O6S2
Molecular Weight847.97 g/mol
Exact Mass847.31
IUPAC Nametert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCC(COC2CCC2)CC1.CCSCc1ccc(O)c(-c2cn(C)c(=O)c3c2ccn3SOI)c1
InChIInChI=1S/C17H17IN2O3S2.C15H27NO3.3C2H6/c1-3-24-10-11-4-5-15(21)13(8-11)14-9-19(2)17(22)16-12(14)6-7-20(16)25-23-18;1-15(2,3)19-14(17)16-9-7-12(8-10-16)11-18-13-5-4-6-13;3*1-2/h4-9,21H,3,10H2,1-2H3;12-13H,4-11H2,1-3H3;3*1-2H3
InChIKeySZJDGMIGNOIZFC-UHFFFAOYSA-N
XLogP11.02
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.97
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate
CID 171081976
tert-butyl 4-(cyclohexyloxymethyl)piperidine-1-carboxylate
CID 19602738
tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
CID 142675251
tert-butyl 4-(cyclohexylmethoxy)piperidine-1-carboxylate
CID 91187513
tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate
CID 171081983
tert-butyl 4-[2-[[6-[4-(ethylsulfanylamino)-2-(1-ethylsulfonyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate
CID 171083393
tert-butyl 4-[2-[4-[4-(1,1-dioxothiolan-2-yl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenyl]ethyl]piperidine-1-carboxylate
CID 171082136
tert-butyl 4-[[4-(hydroxymethyl)cyclohexyl]methoxy]piperidine-1-carboxylate
CID 176864103
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-(piperidin-4-ylmethoxy)piperidine-1-carboxylate
CID 58808171
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite?
The IUPAC name of tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite (CID 171082020) is tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite.
What is the SMILES notation for tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite?
The canonical SMILES for tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite is CC.CC.CC.CC(C)(C)OC(=O)N1CCC(COC2CCC2)CC1.CCSCc1ccc(O)c(-c2cn(C)c(=O)c3c2ccn3SOI)c1.
What is the InChIKey of tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite?
The InChIKey is SZJDGMIGNOIZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O3S2.C15H27NO3.3C2H6/c1-3-24-10-11-4-5-15(21)13(8-11)14-9-19(2)17(22)16-12(14)6-7-20(16)25-23-18;1-15(2,3)19-14(17)16-9-7-12(8-10-16)11-18-13-5-4-6-13;3*1-2/h4-9,21H,3,10H2,1-2H3;12-13H,4-11H2,1-3H3;3*1-2H3.
What are the key properties of tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite?
tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite has a molecular weight of 847.97 g/mol, XLogP of 11.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite is sourced from PubChem (CID 171082020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).