tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C40H58N6O8 — CID 159414061

IUPACtert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC[C@@H]1CC(NC(=O)c1cc(C3CC3)on1)C2.CC(C)(C)OC(=O)N1C2CCC[C@@H]1CC(NC(=O)c1cc(C3CC3)on1)C2
InChIInChI=1S/2C20H29N3O4/c2*1-20(2,3)26-19(25)23-14-5-4-6-15(23)10-13(9-14)21-18(24)16-11-17(27-22-16)12-7-8-12/h2*11-15H,4-10H2,1-3H3,(H,21,24)/t2*13?,14-,15?/m11/s1
InChIKeyLOXZLDBODBZGSE-VHNXMVNXSA-N
MW750.94 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 159414061) has the molecular formula C40H58N6O8 and a molecular weight of 750.94 g/mol. Its IUPAC name is tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID159414061
Molecular FormulaC40H58N6O8
Molecular Weight750.94 g/mol
Exact Mass750.43
IUPAC Nametert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC[C@@H]1CC(NC(=O)c1cc(C3CC3)on1)C2.CC(C)(C)OC(=O)N1C2CCC[C@@H]1CC(NC(=O)c1cc(C3CC3)on1)C2
InChIInChI=1S/2C20H29N3O4/c2*1-20(2,3)26-19(25)23-14-5-4-6-15(23)10-13(9-14)21-18(24)16-11-17(27-22-16)12-7-8-12/h2*11-15H,4-10H2,1-3H3,(H,21,24)/t2*13?,14-,15?/m11/s1
InChIKeyLOXZLDBODBZGSE-VHNXMVNXSA-N
XLogP7.20
TPSA169.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 177148470
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
tert-butyl (2S,4S)-2-benzyl-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 118947483
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
N-[(1S,5S)-8-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
CID 177148687
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
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 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
N-[(3S,4R)-1-cyclopentyl-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130395230
N-[(3R)-1-cyclohexylpiperidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 124863950

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 159414061) is tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCC[C@@H]1CC(NC(=O)c1cc(C3CC3)on1)C2.CC(C)(C)OC(=O)N1C2CCC[C@@H]1CC(NC(=O)c1cc(C3CC3)on1)C2.
What is the InChIKey of tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LOXZLDBODBZGSE-VHNXMVNXSA-N. The full InChI is InChI=1S/2C20H29N3O4/c2*1-20(2,3)26-19(25)23-14-5-4-6-15(23)10-13(9-14)21-18(24)16-11-17(27-22-16)12-7-8-12/h2*11-15H,4-10H2,1-3H3,(H,21,24)/t2*13?,14-,15?/m11/s1.
What are the key properties of tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 750.94 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 159414061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).