tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate

C33H48N2O4Si — CID 10507180

IUPACtert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C33H48N2O4Si/c1-32(2,3)39-31(37)34-22-21-26(35-23-25-15-13-14-20-29(25)30(35)36)24-38-40(33(4,5)6,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,25-26,29H,13-15,20-24H2,1-6H3,(H,34,37)/t25-,26-,29-/m1/s1
InChIKeySELLKSXNEAEPDW-WWPJHQMMSA-N
MW564.84 g/mol
LogP5.49
Rot. Bonds9

About tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate

tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate (PubChem CID 10507180) has the molecular formula C33H48N2O4Si and a molecular weight of 564.84 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate
PubChem CID10507180
Molecular FormulaC33H48N2O4Si
Molecular Weight564.84 g/mol
Exact Mass564.34
IUPAC Nametert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C33H48N2O4Si/c1-32(2,3)39-31(37)34-22-21-26(35-23-25-15-13-14-20-29(25)30(35)36)24-38-40(33(4,5)6,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,25-26,29H,13-15,20-24H2,1-6H3,(H,34,37)/t25-,26-,29-/m1/s1
InChIKeySELLKSXNEAEPDW-WWPJHQMMSA-N
XLogP5.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.84
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,2R)-2-hydroxycyclopentyl]propyl]carbamate
CID 157218983
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
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CID 172759932
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CID 101000099
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate (CID 10507180) is tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate is CC(C)(C)OC(=O)NCC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate?
The InChIKey is SELLKSXNEAEPDW-WWPJHQMMSA-N. The full InChI is InChI=1S/C33H48N2O4Si/c1-32(2,3)39-31(37)34-22-21-26(35-23-25-15-13-14-20-29(25)30(35)36)24-38-40(33(4,5)6,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,25-26,29H,13-15,20-24H2,1-6H3,(H,34,37)/t25-,26-,29-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate?
tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate has a molecular weight of 564.84 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl]carbamate is sourced from PubChem (CID 10507180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).