tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

C25H49ClN4O2 — CID 165071961

IUPACtert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCCN(C)C1CC2CCC(C1)N2.CCN(C)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.ClH/c1-6-16(5)13-9-11-7-8-12(10-13)17(11)14(18)19-15(2,3)4;1-3-12(2)10-6-8-4-5-9(7-10)11-8;/h11-13H,6-10H2,1-5H3;8-11H,3-7H2,1-2H3;1H
InChIKeyHUMUPJYUVKLZTN-UHFFFAOYSA-N
MW473.15 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (PubChem CID 165071961) has the molecular formula C25H49ClN4O2 and a molecular weight of 473.15 g/mol. Its IUPAC name is tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
PubChem CID165071961
Molecular FormulaC25H49ClN4O2
Molecular Weight473.15 g/mol
Exact Mass472.35
IUPAC Nametert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCCN(C)C1CC2CCC(C1)N2.CCN(C)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.ClH/c1-6-16(5)13-9-11-7-8-12(10-13)17(11)14(18)19-15(2,3)4;1-3-12(2)10-6-8-4-5-9(7-10)11-8;/h11-13H,6-10H2,1-5H3;8-11H,3-7H2,1-2H3;1H
InChIKeyHUMUPJYUVKLZTN-UHFFFAOYSA-N
XLogP4.51
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.15
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride with MolForge

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Related Compounds

Tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75428439
N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175928249
tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175928253
tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate
CID 22120303
Tert-butyl 3-(cyclohexylamino)-8-azabicyclo[3.2.1]-octane-8-carboxylate
CID 68829044
Tert-butyl 4-(8-azabicyclo[3.2.1]oct-3-yl)-1-piperazinecarboxylate
CID 69948409
Tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;propane;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 153403859
tert-butyl 3-piperidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-N-pentyl-3-piperidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156179065
tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156648799
tert-butyl N-[(3R)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]carbamate;(3R)-N-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-amine
CID 157615248
Tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride
CID 159669505
Tert-butyl 8-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-ethyl-3,8-diazabicyclo[3.2.1]octane
CID 160545155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The IUPAC name of tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (CID 165071961) is tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.
What is the SMILES notation for tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The canonical SMILES for tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is CCN(C)C1CC2CCC(C1)N2.CCN(C)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The InChIKey is HUMUPJYUVKLZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C10H20N2.ClH/c1-6-16(5)13-9-11-7-8-12(10-13)17(11)14(18)19-15(2,3)4;1-3-12(2)10-6-8-4-5-9(7-10)11-8;/h11-13H,6-10H2,1-5H3;8-11H,3-7H2,1-2H3;1H.
What are the key properties of tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride has a molecular weight of 473.15 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ethyl(methyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;N-ethyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is sourced from PubChem (CID 165071961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).