tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H33N3O2 — CID 107244911

IUPACtert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NC1CCCC(N)C1)C2
InChIInChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-15-7-8-16(21)11-14(10-15)20-13-6-4-5-12(19)9-13/h12-16,20H,4-11,19H2,1-3H3
InChIKeyOEPXATAPOLPJDB-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 107244911) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID107244911
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nametert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NC1CCCC(N)C1)C2
InChIInChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-15-7-8-16(21)11-14(10-15)20-13-6-4-5-12(19)9-13/h12-16,20H,4-11,19H2,1-3H3
InChIKeyOEPXATAPOLPJDB-UHFFFAOYSA-N
XLogP2.78
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3-methylcyclopentyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103700806
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1S,5R)-3-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 124778533
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-[(3-ethoxycyclobutyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103921567
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 107244892
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-(piperidin-1-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103881761
tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
CID 107249368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 107244911) is tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NC1CCCC(N)C1)C2.
What is the InChIKey of tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OEPXATAPOLPJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-18(2,3)23-17(22)21-15-7-8-16(21)11-14(10-15)20-13-6-4-5-12(19)9-13/h12-16,20H,4-11,19H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 107244911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).