tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane

C48H69N3O6 — CID 159070440

IUPACtris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane
SMILESC.C.C.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2
InChIInChI=1S/3C15H19NO2.3CH4/c3*1-16-12-7-8-14(16)13(9-12)15(17)18-10-11-5-3-2-4-6-11;;;/h3*2-6,12-14H,7-10H2,1H3;3*1H4
InChIKeyJZORJQCDBBKCBR-UHFFFAOYSA-N
MW784.10 g/mol
LogP8.55
Rot. Bonds9

About tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane

tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane (PubChem CID 159070440) has the molecular formula C48H69N3O6 and a molecular weight of 784.10 g/mol. Its IUPAC name is tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane.

Molecular Properties

Compound Nametris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane
PubChem CID159070440
Molecular FormulaC48H69N3O6
Molecular Weight784.10 g/mol
Exact Mass783.52
IUPAC Nametris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane
SMILESC.C.C.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2
InChIInChI=1S/3C15H19NO2.3CH4/c3*1-16-12-7-8-14(16)13(9-12)15(17)18-10-11-5-3-2-4-6-11;;;/h3*2-6,12-14H,7-10H2,1H3;3*1H4
InChIKeyJZORJQCDBBKCBR-UHFFFAOYSA-N
XLogP8.55
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.10
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R,2R,4S)-7-[(1R,2R,4S)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbothioyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 101584187
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate;benzyl 2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 157250089
Bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 3-[2-oxo-2-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxy]ethyl]pentanedioate;[4-[4-[(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxymethyl]phenyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 158702284
[4-[4-(4-Methylcyclohexyl)cyclohexyl]oxycarbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylcyclohexyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate;[4-[4-(4-methylcyclohexyl)oxycarbonylcyclohexyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[4-(4-methylcyclohexyl)oxycarbonylcyclohexyl]cyclohexyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate;[4-[4-(4-methylphenyl)phenyl]phenyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[4-(4-methylphenyl)phenyl]phenyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 161028707
[4-[(1,2,2,5,5-Pentamethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxymethyl]phenyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 161967145
Benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162243673
benzyl (1S,2S,4R)-7-[(1S,2S,4R)-7-[(1S,2S,4R)-7-[(1S,2S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbothioyl]-7-azabicyclo[2.2.1]heptane-2-carbothioyl]-7-azabicyclo[2.2.1]heptane-2-carbothioyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 101584190

Frequently Asked Questions

What is the IUPAC name of tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane?
The IUPAC name of tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane (CID 159070440) is tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane.
What is the SMILES notation for tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane?
The canonical SMILES for tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane is C.C.C.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.
What is the InChIKey of tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane?
The InChIKey is JZORJQCDBBKCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H19NO2.3CH4/c3*1-16-12-7-8-14(16)13(9-12)15(17)18-10-11-5-3-2-4-6-11;;;/h3*2-6,12-14H,7-10H2,1H3;3*1H4.
What are the key properties of tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane?
tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane has a molecular weight of 784.10 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane is sourced from PubChem (CID 159070440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).