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

C15H20N2O3 — CID 45272638

IUPAC(4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCOc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIInChI=1S/C15H20N2O3/c1-19-13-2-4-14(5-3-13)20-15(18)17-11-10-16-8-6-12(17)7-9-16/h2-5,12H,6-11H2,1H3
InChIKeyDNXNMGVXLHOICO-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.97
Rot. Bonds2

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

(4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 45272638) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID45272638
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESCOc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIInChI=1S/C15H20N2O3/c1-19-13-2-4-14(5-3-13)20-15(18)17-11-10-16-8-6-12(17)7-9-16/h2-5,12H,6-11H2,1H3
InChIKeyDNXNMGVXLHOICO-UHFFFAOYSA-N
XLogP1.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CID 45269230
1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-methoxyphenyl)methanone
CID 10355250
[4-(2,3-dimethylphenyl)phenyl] 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CID 10269338
(2-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CID 70127362
1,4-diazabicyclo[3.2.1]octan-4-yl-(4-methoxyphenyl)methanone
CID 11608465
N-[2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-oxoethyl]-4-methoxybenzamide
CID 22243702
(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride
CID 70344847
(4-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819399
phenyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CID 110394064
1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone
CID 118460276
1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)propane-1,2-dione
CID 118461206
(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
CID 89421681

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 45272638) is (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is COc1ccc(OC(=O)N2CCN3CCC2CC3)cc1.
What is the InChIKey of (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is DNXNMGVXLHOICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-19-13-2-4-14(5-3-13)20-15(18)17-11-10-16-8-6-12(17)7-9-16/h2-5,12H,6-11H2,1H3.
What are the key properties of (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
(4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 45272638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).