6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate

C36H52N2O5Si — CID 77288998

IUPAC6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
SMILESCN1C2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)OCc3ccccc3)C1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C36H52N2O5Si/c1-35(2,3)43-34(40)38-23-29-22-30(28-19-17-26(18-20-28)16-13-21-42-44(8,9)36(4,5)6)32(31(24-38)37(29)7)33(39)41-25-27-14-11-10-12-15-27/h10-12,14-15,17-20,29,31H,13,16,21-25H2,1-9H3
InChIKeyWFXSACANZVHEEY-UHFFFAOYSA-N
MW620.91 g/mol
LogP7.46
Rot. Bonds9

About 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate

6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate (PubChem CID 77288998) has the molecular formula C36H52N2O5Si and a molecular weight of 620.91 g/mol. Its IUPAC name is 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
PubChem CID77288998
Molecular FormulaC36H52N2O5Si
Molecular Weight620.91 g/mol
Exact Mass620.36
IUPAC Name6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
SMILESCN1C2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)OCc3ccccc3)C1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C36H52N2O5Si/c1-35(2,3)43-34(40)38-23-29-22-30(28-19-17-26(18-20-28)16-13-21-42-44(8,9)36(4,5)6)32(31(24-38)37(29)7)33(39)41-25-27-14-11-10-12-15-27/h10-12,14-15,17-20,29,31H,13,16,21-25H2,1-9H3
InChIKeyWFXSACANZVHEEY-UHFFFAOYSA-N
XLogP7.46
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
CID 71065207
7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 69147092
1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 68506146
6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
CID 142670360
(1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 90685424
tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 59793770
3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 142696548
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
(5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 87871201
benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate
CID 67074343
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate (CID 77288998) is 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate is CN1C2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)OCc3ccccc3)C1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The InChIKey is WFXSACANZVHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O5Si/c1-35(2,3)43-34(40)38-23-29-22-30(28-19-17-26(18-20-28)16-13-21-42-44(8,9)36(4,5)6)32(31(24-38)37(29)7)33(39)41-25-27-14-11-10-12-15-27/h10-12,14-15,17-20,29,31H,13,16,21-25H2,1-9H3.
What are the key properties of 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate has a molecular weight of 620.91 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate is sourced from PubChem (CID 77288998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).