tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate

C28H30N2O5 — CID 67203241

IUPACtert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(C#CCCN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)29-17-14-21(15-18-29)34-22-11-8-10-20(19-22)9-6-7-16-30-25(31)23-12-4-5-13-24(23)26(30)32/h4-5,8,10-13,19,21H,7,14-18H2,1-3H3
InChIKeyULXJTGFTSPIHEB-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate (PubChem CID 67203241) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate
PubChem CID67203241
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Nametert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(C#CCCN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)29-17-14-21(15-18-29)34-22-11-8-10-20(19-22)9-6-7-16-30-25(31)23-12-4-5-13-24(23)26(30)32/h4-5,8,10-13,19,21H,7,14-18H2,1-3H3
InChIKeyULXJTGFTSPIHEB-UHFFFAOYSA-N
XLogP4.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
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-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate (CID 67203241) is tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc(C#CCCN3C(=O)c4ccccc4C3=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is ULXJTGFTSPIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)29-17-14-21(15-18-29)34-22-11-8-10-20(19-22)9-6-7-16-30-25(31)23-12-4-5-13-24(23)26(30)32/h4-5,8,10-13,19,21H,7,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67203241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).