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

C16H24IN3O2 — CID 90292731

IUPACtert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)n1nc(I)cc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H24IN3O2/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/t10-,11+,14?
InChIKeyCOBSORWNTNYWBW-BVUQATHDSA-N
MW417.29 g/mol
LogP3.65
Rot. Bonds2

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

tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 90292731) has the molecular formula C16H24IN3O2 and a molecular weight of 417.29 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID90292731
Molecular FormulaC16H24IN3O2
Molecular Weight417.29 g/mol
Exact Mass417.09
IUPAC Nametert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)n1nc(I)cc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H24IN3O2/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/t10-,11+,14?
InChIKeyCOBSORWNTNYWBW-BVUQATHDSA-N
XLogP3.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10030012, Example 79
CID 78318386
(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
CID 90292755
tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 91604925
tert-butyl 4-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 90292736
tert-butyl (1S,5R)-6-[5-iodo-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292784
tert-butyl 3-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292797
Tert-butyl 6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118620134
Tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123701836
Tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 126489532
4-[1-(3,3-Difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid
CID 141405155
Tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane
CID 144669791
tert-butyl (1S,5R)-6-(3-amino-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134961959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 90292731) is tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)n1nc(I)cc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is COBSORWNTNYWBW-BVUQATHDSA-N. The full InChI is InChI=1S/C16H24IN3O2/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/t10-,11+,14?.
What are the key properties of tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 90292731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).