tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate

C25H25NO8 — CID 126741235

IUPACtert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)CC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C25H25NO8/c1-25(2,3)34-24(31)26-10-8-14(9-11-26)32-20(28)13-18(27)19-12-17-21(29)15-6-4-5-7-16(15)22(30)23(17)33-19/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyJFSJONPUKLPARB-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate (PubChem CID 126741235) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
PubChem CID126741235
Molecular FormulaC25H25NO8
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Nametert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)CC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C25H25NO8/c1-25(2,3)34-24(31)26-10-8-14(9-11-26)32-20(28)13-18(27)19-12-17-21(29)15-6-4-5-7-16(15)22(30)23(17)33-19/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyJFSJONPUKLPARB-UHFFFAOYSA-N
XLogP3.57
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate
CID 51130836
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
CID 164510959
2,3-dihydro-1H-tetrazol-5-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022556
tert-butyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 139579331
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate (CID 126741235) is tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)CC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate?
The InChIKey is JFSJONPUKLPARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO8/c1-25(2,3)34-24(31)26-10-8-14(9-11-26)32-20(28)13-18(27)19-12-17-21(29)15-6-4-5-7-16(15)22(30)23(17)33-19/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 126741235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).