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

C24H31FN4O5 — CID 170702237

IUPACtert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1F
InChIInChI=1S/C24H31FN4O5/c1-24(2,3)34-23(33)27-18-8-7-13(11-16(18)25)26-17-6-4-5-14-15(17)12-29(22(14)32)19-9-10-20(30)28-21(19)31/h4-6,13,16,18-19,26H,7-12H2,1-3H3,(H,27,33)(H,28,30,31)/t13-,16-,18-,19?/m1/s1
InChIKeyWBWHEWSQVYAGOY-LUCNSGGSSA-N
MW474.53 g/mol
LogP2.64
Rot. Bonds4

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

tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate (PubChem CID 170702237) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate
PubChem CID170702237
Molecular FormulaC24H31FN4O5
Molecular Weight474.53 g/mol
Exact Mass474.23
IUPAC Nametert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1F
InChIInChI=1S/C24H31FN4O5/c1-24(2,3)34-23(33)27-18-8-7-13(11-16(18)25)26-17-6-4-5-14-15(17)12-29(22(14)32)19-9-10-20(30)28-21(19)31/h4-6,13,16,18-19,26H,7-12H2,1-3H3,(H,27,33)(H,28,30,31)/t13-,16-,18-,19?/m1/s1
InChIKeyWBWHEWSQVYAGOY-LUCNSGGSSA-N
XLogP2.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate with MolForge

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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 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]cyclohexyl]-N-methylcarbamate
CID 175995361
tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669
[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]carbamic acid
CID 174190318
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 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-[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
2-(2,6-dioxopiperidin-3-yl)-N-(2-methylcyclopropyl)-1-oxo-3H-isoindole-4-carboxamide
CID 146149971
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate?
The InChIKey is WBWHEWSQVYAGOY-LUCNSGGSSA-N. The full InChI is InChI=1S/C24H31FN4O5/c1-24(2,3)34-23(33)27-18-8-7-13(11-16(18)25)26-17-6-4-5-14-15(17)12-29(22(14)32)19-9-10-20(30)28-21(19)31/h4-6,13,16,18-19,26H,7-12H2,1-3H3,(H,27,33)(H,28,30,31)/t13-,16-,18-,19?/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate?
tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate has a molecular weight of 474.53 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate is sourced from PubChem (CID 170702237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).