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

C22H28F2N4O5 — CID 170702100

IUPACtert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28F2N4O5/c1-21(2,3)33-20(32)26-12-22(23,24)9-10-25-15-6-4-5-13-14(15)11-28(19(13)31)16-7-8-17(29)27-18(16)30/h4-6,16,25H,7-12H2,1-3H3,(H,26,32)(H,27,29,30)
InChIKeyTUCPVSPNIRLHFM-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.41
Rot. Bonds7

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

tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate (PubChem CID 170702100) has the molecular formula C22H28F2N4O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
PubChem CID170702100
Molecular FormulaC22H28F2N4O5
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Nametert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28F2N4O5/c1-21(2,3)33-20(32)26-12-22(23,24)9-10-25-15-6-4-5-13-14(15)11-28(19(13)31)16-7-8-17(29)27-18(16)30/h4-6,16,25H,7-12H2,1-3H3,(H,26,32)(H,27,29,30)
InChIKeyTUCPVSPNIRLHFM-UHFFFAOYSA-N
XLogP2.41
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate
CID 170702237
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
CID 170701960
tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclobutyl]ethyl]carbamate
CID 171809427
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate (CID 170702100) is tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate?
The InChIKey is TUCPVSPNIRLHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O5/c1-21(2,3)33-20(32)26-12-22(23,24)9-10-25-15-6-4-5-13-14(15)11-28(19(13)31)16-7-8-17(29)27-18(16)30/h4-6,16,25H,7-12H2,1-3H3,(H,26,32)(H,27,29,30).
What are the key properties of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate?
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate has a molecular weight of 466.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate is sourced from PubChem (CID 170702100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).