tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate

C28H39N3O6 — CID 167541020

IUPACtert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCC(OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1N1CCC(=O)CC1=O
InChIInChI=1S/C28H39N3O6/c1-19-5-6-20(17-24(19)31-16-7-21(32)18-25(31)33)26(34)29-12-8-22(9-13-29)36-23-10-14-30(15-11-23)27(35)37-28(2,3)4/h5-6,17,22-23H,7-16,18H2,1-4H3
InChIKeyBEQHYTIZWZLPRY-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 167541020) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID167541020
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Nametert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1ccc(C(=O)N2CCC(OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1N1CCC(=O)CC1=O
InChIInChI=1S/C28H39N3O6/c1-19-5-6-20(17-24(19)31-16-7-21(32)18-25(31)33)26(34)29-12-8-22(9-13-29)36-23-10-14-30(15-11-23)27(35)37-28(2,3)4/h5-6,17,22-23H,7-16,18H2,1-4H3
InChIKeyBEQHYTIZWZLPRY-UHFFFAOYSA-N
XLogP3.71
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

1-[2-methyl-5-[4-(4-propan-2-yloxycyclohexyl)oxypiperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 165372779
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
1-[2-chloro-5-[4-[1-[2-[2,6-dimethoxy-4-(5-methyl-6-oxo-1-propyl-3-pyridinyl)phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]phenyl]piperidine-2,4-dione
CID 167553265
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate
CID 68729639
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate (CID 167541020) is tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate is Cc1ccc(C(=O)N2CCC(OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1N1CCC(=O)CC1=O.
What is the InChIKey of tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BEQHYTIZWZLPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-19-5-6-20(17-24(19)31-16-7-21(32)18-25(31)33)26(34)29-12-8-22(9-13-29)36-23-10-14-30(15-11-23)27(35)37-28(2,3)4/h5-6,17,22-23H,7-16,18H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 167541020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).