tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

C25H27N3O5 — CID 130441992

IUPACtert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc2c1CN(C1CCC(=O)N(Cc3ccccc3)C1=O)C2=O
InChIInChI=1S/C25H27N3O5/c1-25(2,3)33-24(32)26-19-11-7-10-17-18(19)15-27(22(17)30)20-12-13-21(29)28(23(20)31)14-16-8-5-4-6-9-16/h4-11,20H,12-15H2,1-3H3,(H,26,32)
InChIKeyNLYHYTMIXSVONA-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (PubChem CID 130441992) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
PubChem CID130441992
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nametert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc2c1CN(C1CCC(=O)N(Cc3ccccc3)C1=O)C2=O
InChIInChI=1S/C25H27N3O5/c1-25(2,3)33-24(32)26-19-11-7-10-17-18(19)15-27(22(17)30)20-12-13-21(29)28(23(20)31)14-16-8-5-4-6-9-16/h4-11,20H,12-15H2,1-3H3,(H,26,32)
InChIKeyNLYHYTMIXSVONA-UHFFFAOYSA-N
XLogP3.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
CID 171827883
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 177270275
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
CID 130441941
3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 130441968
tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 147054777
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
CID 170702100
tert-butyl 2-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166801102
N-[2-(1-methyl-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162094806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (CID 130441992) is tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cccc2c1CN(C1CCC(=O)N(Cc3ccccc3)C1=O)C2=O.
What is the InChIKey of tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The InChIKey is NLYHYTMIXSVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2,3)33-24(32)26-19-11-7-10-17-18(19)15-27(22(17)30)20-12-13-21(29)28(23(20)31)14-16-8-5-4-6-9-16/h4-11,20H,12-15H2,1-3H3,(H,26,32).
What are the key properties of tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 130441992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).