tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate

C22H29N3O3 — CID 155273165

IUPACtert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)N1N=CCC1c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-13-16-9-10-17(14-24)19(16)20(26)25-18(11-12-23-25)15-7-5-4-6-8-15/h4-8,12,16-19H,9-11,13-14H2,1-3H3
InChIKeyOAIMOOGLMGIZJC-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 155273165) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID155273165
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)N1N=CCC1c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-13-16-9-10-17(14-24)19(16)20(26)25-18(11-12-23-25)15-7-5-4-6-8-15/h4-8,12,16-19H,9-11,13-14H2,1-3H3
InChIKeyOAIMOOGLMGIZJC-UHFFFAOYSA-N
XLogP3.84
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 3079077
2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691
tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 149000608
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155277275
1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 167538208
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
N-ethyl-4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidine-1-carboxamide
CID 122703629
tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
CID 102258450
3-azabicyclo[3.2.1]octan-8-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;8-bicyclo[3.2.1]octanyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;tert-butyl 8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(methoxymethylidene)-3-azabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;4-chloro-6-isocyanopyrimidine;bis([3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone);3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid;5-phenyl-4,5-dihydro-1H-pyrazole
CID 167545812
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 155273165) is tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)N1N=CCC1c1ccccc1.
What is the InChIKey of tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OAIMOOGLMGIZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-13-16-9-10-17(14-24)19(16)20(26)25-18(11-12-23-25)15-7-5-4-6-8-15/h4-8,12,16-19H,9-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 155273165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).