tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

C22H32N4O5 — CID 171785570

IUPACtert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN(C2CCC(O)NC2O)C3=O)CC1
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(30)25-10-8-24(9-11-25)15-4-5-16-14(12-15)13-26(20(16)29)17-6-7-18(27)23-19(17)28/h4-5,12,17-19,23,27-28H,6-11,13H2,1-3H3
InChIKeyZSKCRLNKIWRYPR-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.09
Rot. Bonds2

About tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (PubChem CID 171785570) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
PubChem CID171785570
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN(C2CCC(O)NC2O)C3=O)CC1
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(30)25-10-8-24(9-11-25)15-4-5-16-14(12-15)13-26(20(16)29)17-6-7-18(27)23-19(17)28/h4-5,12,17-19,23,27-28H,6-11,13H2,1-3H3
InChIKeyZSKCRLNKIWRYPR-UHFFFAOYSA-N
XLogP1.09
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 171785548
tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate
CID 168873381
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657380
tert-butyl 4-[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134582897
tert-butyl 6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 140899209
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
CID 169302275
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
CID 171508845
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
CID 141447741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (CID 171785570) is tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN(C2CCC(O)NC2O)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The InChIKey is ZSKCRLNKIWRYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-22(2,3)31-21(30)25-10-8-24(9-11-25)15-4-5-16-14(12-15)13-26(20(16)29)17-6-7-18(27)23-19(17)28/h4-5,12,17-19,23,27-28H,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171785570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).