tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate

C25H46N4O4 — CID 164961558

IUPACtert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2.CN1C2CCC1CC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H24N2O2.C12H22N2O2/c1-13(2,3)17-12(16)14-9-7-10-5-6-11(8-9)15(10)4;1-12(2,3)16-11(15)14-10-6-8-4-5-9(7-10)13-8/h9-11H,5-8H2,1-4H3,(H,14,16);8-10,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyBXGMLPMDPQBJQM-UHFFFAOYSA-N
MW466.67 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate

tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate (PubChem CID 164961558) has the molecular formula C25H46N4O4 and a molecular weight of 466.67 g/mol. Its IUPAC name is tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
PubChem CID164961558
Molecular FormulaC25H46N4O4
Molecular Weight466.67 g/mol
Exact Mass466.35
IUPAC Nametert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2.CN1C2CCC1CC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H24N2O2.C12H22N2O2/c1-13(2,3)17-12(16)14-9-7-10-5-6-11(8-9)15(10)4;1-12(2,3)16-11(15)14-10-6-8-4-5-9(7-10)13-8/h9-11H,5-8H2,1-4H3,(H,14,16);8-10,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyBXGMLPMDPQBJQM-UHFFFAOYSA-N
XLogP3.93
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53385781
Ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67418513
tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate
CID 118946425
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate;methane
CID 153403832
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 (1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 161342971
tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
CID 161485974
Tert-butyl 3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;3-pyrrolidin-1-yl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 164949827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate (CID 164961558) is tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2.CN1C2CCC1CC(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate?
The InChIKey is BXGMLPMDPQBJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C12H22N2O2/c1-13(2,3)17-12(16)14-9-7-10-5-6-11(8-9)15(10)4;1-12(2,3)16-11(15)14-10-6-8-4-5-9(7-10)13-8/h9-11H,5-8H2,1-4H3,(H,14,16);8-10,13H,4-7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate?
tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate has a molecular weight of 466.67 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-azabicyclo[3.2.1]octan-3-yl)carbamate;tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate is sourced from PubChem (CID 164961558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).