tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate

C27H35N3O7 — CID 154672437

IUPACtert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(OCCC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C27H35N3O7/c1-17-11-19(5-6-20(17)24(34)30(16-31)21-7-8-22(32)28-23(21)33)36-10-9-18-12-27(13-18)14-29(15-27)25(35)37-26(2,3)4/h5-6,11,16,18,21H,7-10,12-15H2,1-4H3,(H,28,32,33)
InChIKeyJZOIZHSMQCXXML-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 154672437) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID154672437
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Nametert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1cc(OCCC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C27H35N3O7/c1-17-11-19(5-6-20(17)24(34)30(16-31)21-7-8-22(32)28-23(21)33)36-10-9-18-12-27(13-18)14-29(15-27)25(35)37-26(2,3)4/h5-6,11,16,18,21H,7-10,12-15H2,1-4H3,(H,28,32,33)
InChIKeyJZOIZHSMQCXXML-UHFFFAOYSA-N
XLogP2.81
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,4-dimethylbenzamide;ethane
CID 170953386
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-5-methoxy-4-methylphenyl]piperazine-1-carboxylate;ethane
CID 163267654
[2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate
CID 176695445
tert-butyl 6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156506452
tert-butyl 3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]azetidine-1-carboxylate
CID 171572268
tert-butyl 6-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 165371586
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-6-(2-oxoethoxy)benzamide
CID 145256134
tert-butyl 7-[[1-[3-[(2,6-dioxopiperidin-3-yl)-formylamino]-2-[methyl(propan-2-yl)amino]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 174257107
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 145229590
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 154672437) is tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cc(OCCC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is JZOIZHSMQCXXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-17-11-19(5-6-20(17)24(34)30(16-31)21-7-8-22(32)28-23(21)33)36-10-9-18-12-27(13-18)14-29(15-27)25(35)37-26(2,3)4/h5-6,11,16,18,21H,7-10,12-15H2,1-4H3,(H,28,32,33).
What are the key properties of tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenoxy]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 154672437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).