tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H35N3O2 — CID 75428439

IUPACtert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1CC(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C19H35N3O2/c1-13-10-14(8-9-21(13)5)20-15-11-16-6-7-17(12-15)22(16)18(23)24-19(2,3)4/h13-17,20H,6-12H2,1-5H3
InChIKeyJPYAWGAYXFYOOZ-UHFFFAOYSA-N
MW337.51 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 75428439) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID75428439
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Nametert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1CC(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C19H35N3O2/c1-13-10-14(8-9-21(13)5)20-15-11-16-6-7-17(12-15)22(16)18(23)24-19(2,3)4/h13-17,20H,6-12H2,1-5H3
InChIKeyJPYAWGAYXFYOOZ-UHFFFAOYSA-N
XLogP2.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 75428439) is tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1CC(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)CCN1C.
What is the InChIKey of tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JPYAWGAYXFYOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-13-10-14(8-9-21(13)5)20-15-11-16-6-7-17(12-15)22(16)18(23)24-19(2,3)4/h13-17,20H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 337.51 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 75428439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).