tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C19H27N3O3 — CID 126817264

IUPACtert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)CCc1ccncc1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-13-15-5-6-16(22)12-21(15)17(23)7-4-14-8-10-20-11-9-14/h8-11,15-16H,4-7,12-13H2,1-3H3
InChIKeyAMMOIRXHJZSDCH-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 126817264) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID126817264
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)CCc1ccncc1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-13-15-5-6-16(22)12-21(15)17(23)7-4-14-8-10-20-11-9-14/h8-11,15-16H,4-7,12-13H2,1-3H3
InChIKeyAMMOIRXHJZSDCH-UHFFFAOYSA-N
XLogP2.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[2-(furan-3-yl)acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126818961
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46114360
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 133114285
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridin-4-ylpropan-1-one
CID 78995399
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033408
1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95300977
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 126817264) is tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)CCc1ccncc1.
What is the InChIKey of tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is AMMOIRXHJZSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-13-15-5-6-16(22)12-21(15)17(23)7-4-14-8-10-20-11-9-14/h8-11,15-16H,4-7,12-13H2,1-3H3.
What are the key properties of tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 126817264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).