benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C45H57N3O6 — CID 162243673

IUPACbenzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2
InChIInChI=1S/3C15H19NO2/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
InChIKeyZXARKIOECIIFIF-UHFFFAOYSA-N
MW735.97 g/mol
LogP6.64
Rot. Bonds9

About benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 162243673) has the molecular formula C45H57N3O6 and a molecular weight of 735.97 g/mol. Its IUPAC name is benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID162243673
Molecular FormulaC45H57N3O6
Molecular Weight735.97 g/mol
Exact Mass735.42
IUPAC Namebenzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2
InChIInChI=1S/3C15H19NO2/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
InChIKeyZXARKIOECIIFIF-UHFFFAOYSA-N
XLogP6.64
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 56.64
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
Tris(benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate);methane
CID 159070440
[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 (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 benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 162243673) is benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.CN1C2CCC1C(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZXARKIOECIIFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H19NO2/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.
What are the key properties of benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 735.97 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 162243673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).