(2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

C15H20N2O2 — CID 70127362

IUPAC(2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCc1ccccc1OC(=O)N1CCN2CCC1CC2
InChIInChI=1S/C15H20N2O2/c1-12-4-2-3-5-14(12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3
InChIKeyQBVAZTGRGCMHAA-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.27
Rot. Bonds1

About (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

(2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 70127362) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID70127362
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCc1ccccc1OC(=O)N1CCN2CCC1CC2
InChIInChI=1S/C15H20N2O2/c1-12-4-2-3-5-14(12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3
InChIKeyQBVAZTGRGCMHAA-UHFFFAOYSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CID 10269338
(E)-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 10061704
(2-methylphenyl) 3-oxopiperidine-1-carboxylate
CID 116819303
(2-methylphenyl) oxirane-2-carboxylate
CID 54014323
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-methylphenoxy)acetamide
CID 3892335
1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione
CID 118461206
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide
CID 126797164
(2-fluorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175350833
ethynyl (2-methylphenyl) carbonate
CID 89437310
1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone
CID 168912175
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
(2-methylphenyl) 4-chloropyrazole-1-carboxylate
CID 171985807

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 70127362) is (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is Cc1ccccc1OC(=O)N1CCN2CCC1CC2.
What is the InChIKey of (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is QBVAZTGRGCMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-4-2-3-5-14(12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3.
What are the key properties of (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
(2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 70127362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).