tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H28BrN3O4 — CID 175900446

IUPACtert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1nc(N(C)C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)24-12-6-7-13(24)11-14(10-12)23(4)16-9-8-15(21)17(22-16)18(25)27-5/h8-9,12-14H,6-7,10-11H2,1-5H3/t12-,13+,14?
InChIKeyGIJXBQLZCFBDMI-PBWFPOADSA-N
MW454.37 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175900446) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175900446
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Nametert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1nc(N(C)C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)24-12-6-7-13(24)11-14(10-12)23(4)16-9-8-15(21)17(22-16)18(25)27-5/h8-9,12-14H,6-7,10-11H2,1-5H3/t12-,13+,14?
InChIKeyGIJXBQLZCFBDMI-PBWFPOADSA-N
XLogP4.00
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171784330
tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155041732
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75387475
tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793133
tert-butyl 3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75431524
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793057
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793088
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113263414
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175900446) is tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)c1nc(N(C)C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GIJXBQLZCFBDMI-PBWFPOADSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)24-12-6-7-13(24)11-14(10-12)23(4)16-9-8-15(21)17(22-16)18(25)27-5/h8-9,12-14H,6-7,10-11H2,1-5H3/t12-,13+,14?.
What are the key properties of tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175900446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).