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

C16H26N4O2 — CID 134961959

IUPACtert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)n1nc(N)cc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H26N4O2/c1-9(2)20-12(6-13(17)18-20)14-10-7-19(8-11(10)14)15(21)22-16(3,4)5/h6,9-11,14H,7-8H2,1-5H3,(H2,17,18)/t10-,11+,14?
InChIKeyOBFQJHJJZUDUFO-BVUQATHDSA-N
MW306.41 g/mol
LogP2.63
Rot. Bonds2

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

tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134961959) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134961959
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)n1nc(N)cc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H26N4O2/c1-9(2)20-12(6-13(17)18-20)14-10-7-19(8-11(10)14)15(21)22-16(3,4)5/h6,9-11,14H,7-8H2,1-5H3,(H2,17,18)/t10-,11+,14?
InChIKeyOBFQJHJJZUDUFO-BVUQATHDSA-N
XLogP2.63
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134961959) is tert-butyl (1S,5R)-6-(3-amino-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-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)n1nc(N)cc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is OBFQJHJJZUDUFO-BVUQATHDSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-9(2)20-12(6-13(17)18-20)14-10-7-19(8-11(10)14)15(21)22-16(3,4)5/h6,9-11,14H,7-8H2,1-5H3,(H2,17,18)/t10-,11+,14?.
What are the key properties of tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134961959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).