3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C52H61Cl4N3O6Si — CID 142670278

IUPAC3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(c3ccc(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C52H61Cl4N3O6Si/c1-49(2,3)64-47(61)57-33-39-31-42(36-25-23-35(24-26-36)29-30-63-66(50(4,5)6,40-18-11-9-12-19-40)41-20-13-10-14-21-41)45(44(34-57)59(39)48(62)65-51(7,8)52(54,55)56)46(60)58(38-27-28-38)32-37-17-15-16-22-43(37)53/h9-26,38-39,44H,27-34H2,1-8H3
InChIKeyQKBXDMAIOVDKON-UHFFFAOYSA-N
MW993.97 g/mol
LogP11.38
Rot. Bonds12

About 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 142670278) has the molecular formula C52H61Cl4N3O6Si and a molecular weight of 993.97 g/mol. Its IUPAC name is 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
PubChem CID142670278
Molecular FormulaC52H61Cl4N3O6Si
Molecular Weight993.97 g/mol
Exact Mass991.31
IUPAC Name3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(c3ccc(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C52H61Cl4N3O6Si/c1-49(2,3)64-47(61)57-33-39-31-42(36-25-23-35(24-26-36)29-30-63-66(50(4,5)6,40-18-11-9-12-19-40)41-20-13-10-14-21-41)45(44(34-57)59(39)48(62)65-51(7,8)52(54,55)56)46(60)58(38-27-28-38)32-37-17-15-16-22-43(37)53/h9-26,38-39,44H,27-34H2,1-8H3
InChIKeyQKBXDMAIOVDKON-UHFFFAOYSA-N
XLogP11.38
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.97
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 142670278) is 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is CC(C)(C)OC(=O)N1CC2CC(c3ccc(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The InChIKey is QKBXDMAIOVDKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61Cl4N3O6Si/c1-49(2,3)64-47(61)57-33-39-31-42(36-25-23-35(24-26-36)29-30-63-66(50(4,5)6,40-18-11-9-12-19-40)41-20-13-10-14-21-41)45(44(34-57)59(39)48(62)65-51(7,8)52(54,55)56)46(60)58(38-27-28-38)32-37-17-15-16-22-43(37)53/h9-26,38-39,44H,27-34H2,1-8H3.
What are the key properties of 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 993.97 g/mol, XLogP of 11.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 142670278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).