methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C15H20N2O2 — CID 22121946

IUPACmethyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)N1CC2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H20N2O2/c1-19-15(18)17-10-13-7-14(17)11-16(9-13)8-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyMBXPSKDHXBEUCB-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.96
Rot. Bonds2

About methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 22121946) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID22121946
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)N1CC2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H20N2O2/c1-19-15(18)17-10-13-7-14(17)11-16(9-13)8-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyMBXPSKDHXBEUCB-UHFFFAOYSA-N
XLogP1.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
CID 86047951
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
CID 158728970
CID 158728970
tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 11581219
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-butoxyethanone
CID 72911900
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854
[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164534860
N-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
CID 110133026

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 22121946) is methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is COC(=O)N1CC2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is MBXPSKDHXBEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-15(18)17-10-13-7-14(17)11-16(9-13)8-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3.
What are the key properties of methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 22121946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).