tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C15H21N3O3 — CID 163566238

IUPACtert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)C[C@@]2(Cn3cccn3)C[C@@H]12
InChIInChI=1S/C15H21N3O3/c1-14(2,3)21-13(20)18-11(9-19)7-15(8-12(15)18)10-17-6-4-5-16-17/h4-6,9,11-12H,7-8,10H2,1-3H3/t11?,12-,15+/m1/s1
InChIKeyFVKUFQNLWAWRHV-ZCADOIRISA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 163566238) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID163566238
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)C[C@@]2(Cn3cccn3)C[C@@H]12
InChIInChI=1S/C15H21N3O3/c1-14(2,3)21-13(20)18-11(9-19)7-15(8-12(15)18)10-17-6-4-5-16-17/h4-6,9,11-12H,7-8,10H2,1-3H3/t11?,12-,15+/m1/s1
InChIKeyFVKUFQNLWAWRHV-ZCADOIRISA-N
XLogP1.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 4-ethyl-4-(2-pyrazol-1-ylethoxy)piperidine-1-carboxylate
CID 103916074
2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 169198789
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 140879238
tert-butyl (3S,4R)-3-hydroxy-4-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 124874421
tert-butyl 5-formyl-2,2-dimethylimidazolidine-1-carboxylate
CID 20626547
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid
CID 76518935
tert-butyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 134608089
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 163566238) is tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(C=O)C[C@@]2(Cn3cccn3)C[C@@H]12.
What is the InChIKey of tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FVKUFQNLWAWRHV-ZCADOIRISA-N. The full InChI is InChI=1S/C15H21N3O3/c1-14(2,3)21-13(20)18-11(9-19)7-15(8-12(15)18)10-17-6-4-5-16-17/h4-6,9,11-12H,7-8,10H2,1-3H3/t11?,12-,15+/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-formyl-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 163566238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).