tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H29N3O2 — CID 46114360

IUPACtert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCCc1ccncc1)C2
InChIInChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-16-4-5-17(22)13-15(12-16)21-11-8-14-6-9-20-10-7-14/h6-7,9-10,15-17,21H,4-5,8,11-13H2,1-3H3
InChIKeyYLWHYIABGPRDQW-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 46114360) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID46114360
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nametert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCCc1ccncc1)C2
InChIInChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-16-4-5-17(22)13-15(12-16)21-11-8-14-6-9-20-10-7-14/h6-7,9-10,15-17,21H,4-5,8,11-13H2,1-3H3
InChIKeyYLWHYIABGPRDQW-UHFFFAOYSA-N
XLogP3.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944113
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75425836
tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103992544
tert-butyl 3-(hex-5-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944156
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 5-(3-pyridin-4-ylpropanoyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 126817264
tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405340
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104857661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 46114360) is tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NCCc1ccncc1)C2.
What is the InChIKey of tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YLWHYIABGPRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-16-4-5-17(22)13-15(12-16)21-11-8-14-6-9-20-10-7-14/h6-7,9-10,15-17,21H,4-5,8,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 46114360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).