tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate

C32H48N2O6Si — CID 174152505

IUPACtert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Cc1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C32H48N2O6Si/c1-31(2,3)39-30(38)33-26-13-11-24(40-41(7,8)32(4,5)6)17-21(26)15-20-9-12-25-22(16-20)19-34(29(25)37)27-14-10-23(35)18-28(27)36/h9,12,16,21,24,26-27H,10-11,13-15,17-19H2,1-8H3,(H,33,38)/t21-,24-,26-,27-/m0/s1
InChIKeyAHPGIZRJZUBLQL-OIMINJBOSA-N
MW584.83 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate (PubChem CID 174152505) has the molecular formula C32H48N2O6Si and a molecular weight of 584.83 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
PubChem CID174152505
Molecular FormulaC32H48N2O6Si
Molecular Weight584.83 g/mol
Exact Mass584.33
IUPAC Nametert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Cc1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C32H48N2O6Si/c1-31(2,3)39-30(38)33-26-13-11-24(40-41(7,8)32(4,5)6)17-21(26)15-20-9-12-25-22(16-20)19-34(29(25)37)27-14-10-23(35)18-28(27)36/h9,12,16,21,24,26-27H,10-11,13-15,17-19H2,1-8H3,(H,33,38)/t21-,24-,26-,27-/m0/s1
InChIKeyAHPGIZRJZUBLQL-OIMINJBOSA-N
XLogP5.96
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.83
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
CID 176938730
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925
tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate
CID 153313010
4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159383067
N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide
CID 157339090
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476
tert-butyl N-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]carbamate
CID 146764266
tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
CID 169068120
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138694063
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
3-[6-[[(1R,2S)-2-[[(3S)-2,2-dimethyloxolan-3-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate (CID 174152505) is tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Cc1ccc2c(c1)CN([C@H]1CCC(=O)CC1=O)C2=O.
What is the InChIKey of tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?
The InChIKey is AHPGIZRJZUBLQL-OIMINJBOSA-N. The full InChI is InChI=1S/C32H48N2O6Si/c1-31(2,3)39-30(38)33-26-13-11-24(40-41(7,8)32(4,5)6)17-21(26)15-20-9-12-25-22(16-20)19-34(29(25)37)27-14-10-23(35)18-28(27)36/h9,12,16,21,24,26-27H,10-11,13-15,17-19H2,1-8H3,(H,33,38)/t21-,24-,26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate has a molecular weight of 584.83 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 174152505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).