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

C31H44N2O3Si — CID 59793761

IUPACbenzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
SMILESCN1C2CNCC1C(C(=O)OCc1ccccc1)=C(c1ccc(CCCO[Si](C)(C)C(C)(C)C)cc1)C2
InChIInChI=1S/C31H44N2O3Si/c1-31(2,3)37(5,6)36-18-10-13-23-14-16-25(17-15-23)27-19-26-20-32-21-28(33(26)4)29(27)30(34)35-22-24-11-8-7-9-12-24/h7-9,11-12,14-17,26,28,32H,10,13,18-22H2,1-6H3
InChIKeyLOHHUTSYORLKAT-UHFFFAOYSA-N
MW520.79 g/mol
LogP5.81
Rot. Bonds9

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

benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate (PubChem CID 59793761) has the molecular formula C31H44N2O3Si and a molecular weight of 520.79 g/mol. Its IUPAC name is benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
PubChem CID59793761
Molecular FormulaC31H44N2O3Si
Molecular Weight520.79 g/mol
Exact Mass520.31
IUPAC Namebenzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
SMILESCN1C2CNCC1C(C(=O)OCc1ccccc1)=C(c1ccc(CCCO[Si](C)(C)C(C)(C)C)cc1)C2
InChIInChI=1S/C31H44N2O3Si/c1-31(2,3)37(5,6)36-18-10-13-23-14-16-25(17-15-23)27-19-26-20-32-21-28(33(26)4)29(27)30(34)35-22-24-11-8-7-9-12-24/h7-9,11-12,14-17,26,28,32H,10,13,18-22H2,1-6H3
InChIKeyLOHHUTSYORLKAT-UHFFFAOYSA-N
XLogP5.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
The IUPAC name of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate (CID 59793761) is benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate.
What is the SMILES notation for benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
The canonical SMILES for benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate is CN1C2CNCC1C(C(=O)OCc1ccccc1)=C(c1ccc(CCCO[Si](C)(C)C(C)(C)C)cc1)C2.
What is the InChIKey of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
The InChIKey is LOHHUTSYORLKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3Si/c1-31(2,3)37(5,6)36-18-10-13-23-14-16-25(17-15-23)27-19-26-20-32-21-28(33(26)4)29(27)30(34)35-22-24-11-8-7-9-12-24/h7-9,11-12,14-17,26,28,32H,10,13,18-22H2,1-6H3.
What are the key properties of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate has a molecular weight of 520.79 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate is sourced from PubChem (CID 59793761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).