tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate

C28H42N4O4 — CID 172591957

IUPACtert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C28H42N4O4/c1-28(2,3)36-27(35)22-12-16-32(17-13-22)19-18-31-14-10-21(11-15-31)20-4-6-23(7-5-20)29-24-8-9-25(33)30-26(24)34/h4-7,21-22,24,29H,8-19H2,1-3H3,(H,30,33,34)
InChIKeyXYTQRSZATBZFMH-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.14
Rot. Bonds7

About tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate

tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate (PubChem CID 172591957) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate
PubChem CID172591957
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Nametert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C28H42N4O4/c1-28(2,3)36-27(35)22-12-16-32(17-13-22)19-18-31-14-10-21(11-15-31)20-4-6-23(7-5-20)29-24-8-9-25(33)30-26(24)34/h4-7,21-22,24,29H,8-19H2,1-3H3,(H,30,33,34)
InChIKeyXYTQRSZATBZFMH-UHFFFAOYSA-N
XLogP3.14
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate (CID 172591957) is tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate?
The InChIKey is XYTQRSZATBZFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-28(2,3)36-27(35)22-12-16-32(17-13-22)19-18-31-14-10-21(11-15-31)20-4-6-23(7-5-20)29-24-8-9-25(33)30-26(24)34/h4-7,21-22,24,29H,8-19H2,1-3H3,(H,30,33,34).
What are the key properties of tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate?
tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 172591957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).