tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H29N3O4 — CID 134961956

IUPACtert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)c1cc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n(C(C)C)n1
InChIInChI=1S/C19H29N3O4/c1-7-25-17(23)14-8-15(22(20-14)11(2)3)16-12-9-21(10-13(12)16)18(24)26-19(4,5)6/h8,11-13,16H,7,9-10H2,1-6H3/t12-,13+,16?
InChIKeyZMUJTFIQWBAXEW-OCZCAGDBSA-N
MW363.46 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134961956) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134961956
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)c1cc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n(C(C)C)n1
InChIInChI=1S/C19H29N3O4/c1-7-25-17(23)14-8-15(22(20-14)11(2)3)16-12-9-21(10-13(12)16)18(24)26-19(4,5)6/h8,11-13,16H,7,9-10H2,1-6H3/t12-,13+,16?
InChIKeyZMUJTFIQWBAXEW-OCZCAGDBSA-N
XLogP3.22
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134961956) is tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)c1cc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n(C(C)C)n1.
What is the InChIKey of tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZMUJTFIQWBAXEW-OCZCAGDBSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-7-25-17(23)14-8-15(22(20-14)11(2)3)16-12-9-21(10-13(12)16)18(24)26-19(4,5)6/h8,11-13,16H,7,9-10H2,1-6H3/t12-,13+,16?.
What are the key properties of tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134961956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).