tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H35N3O2 — CID 75473142

IUPACtert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1cccc(N3CCCCC3)c1)C2
InChIInChI=1S/C23H35N3O2/c1-23(2,3)28-22(27)26-20-10-11-21(26)16-18(15-20)24-17-8-7-9-19(14-17)25-12-5-4-6-13-25/h7-9,14,18,20-21,24H,4-6,10-13,15-16H2,1-3H3
InChIKeyATEQPYXUAUSWSA-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 75473142) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID75473142
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Nametert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1cccc(N3CCCCC3)c1)C2
InChIInChI=1S/C23H35N3O2/c1-23(2,3)28-22(27)26-20-10-11-21(26)16-18(15-20)24-17-8-7-9-19(14-17)25-12-5-4-6-13-25/h7-9,14,18,20-21,24H,4-6,10-13,15-16H2,1-3H3
InChIKeyATEQPYXUAUSWSA-UHFFFAOYSA-N
XLogP5.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 75473142) is tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Nc1cccc(N3CCCCC3)c1)C2.
What is the InChIKey of tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ATEQPYXUAUSWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-23(2,3)28-22(27)26-20-10-11-21(26)16-18(15-20)24-17-8-7-9-19(14-17)25-12-5-4-6-13-25/h7-9,14,18,20-21,24H,4-6,10-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 385.55 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-piperidin-1-ylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 75473142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).