tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H22N4O4 — CID 177148470

IUPACtert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(NC(=O)c1cc(C#N)on1)C2
InChIInChI=1S/C17H22N4O4/c1-17(2,3)24-16(23)21-11-4-5-12(21)7-10(6-11)19-15(22)14-8-13(9-18)25-20-14/h8,10-12H,4-7H2,1-3H3,(H,19,22)/t10?,11-,12?/m1/s1
InChIKeyFUTARJVEOUMYHR-MOENNCHZSA-N
MW346.39 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177148470) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID177148470
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(NC(=O)c1cc(C#N)on1)C2
InChIInChI=1S/C17H22N4O4/c1-17(2,3)24-16(23)21-11-4-5-12(21)7-10(6-11)19-15(22)14-8-13(9-18)25-20-14/h8,10-12H,4-7H2,1-3H3,(H,19,22)/t10?,11-,12?/m1/s1
InChIKeyFUTARJVEOUMYHR-MOENNCHZSA-N
XLogP2.21
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 118947354
tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 159414061
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
CID 158018602
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl N-[(1S,5S)-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-9-azabicyclo[3.3.1]nonan-3-yl]carbamate
CID 124734646
tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129370588
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 151845123
5-cyano-N-[(3R,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130386740
tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943944
tert-butyl N-[1-[[(1R,5S)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate
CID 118947331

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 177148470) is tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(NC(=O)c1cc(C#N)on1)C2.
What is the InChIKey of tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FUTARJVEOUMYHR-MOENNCHZSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)24-16(23)21-11-4-5-12(21)7-10(6-11)19-15(22)14-8-13(9-18)25-20-14/h8,10-12H,4-7H2,1-3H3,(H,19,22)/t10?,11-,12?/m1/s1.
What are the key properties of tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177148470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).