tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate

C25H36N2O5 — CID 171081497

IUPACtert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)26-16-13-19(14-17-26)31-18-10-6-4-5-9-15-27-22(28)20-11-7-8-12-21(20)23(27)29/h7-8,11-12,19H,4-6,9-10,13-18H2,1-3H3
InChIKeyZKZRQVVGJPWOAY-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.65
Rot. Bonds9

About tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate

tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate (PubChem CID 171081497) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
PubChem CID171081497
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Nametert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)26-16-13-19(14-17-26)31-18-10-6-4-5-9-15-27-22(28)20-11-7-8-12-21(20)23(27)29/h7-8,11-12,19H,4-6,9-10,13-18H2,1-3H3
InChIKeyZKZRQVVGJPWOAY-UHFFFAOYSA-N
XLogP4.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 139579331
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
CID 170321806
tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate
CID 67203241
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 4-[2-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyethoxy]piperidine-1-carboxylate
CID 135242997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate (CID 171081497) is tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCCCCCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate?
The InChIKey is ZKZRQVVGJPWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)26-16-13-19(14-17-26)31-18-10-6-4-5-9-15-27-22(28)20-11-7-8-12-21(20)23(27)29/h7-8,11-12,19H,4-6,9-10,13-18H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate?
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate is sourced from PubChem (CID 171081497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).