tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C16H24IN3O2 — CID 71240153

IUPACtert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(I)cn1)C2
InChIInChI=1S/C16H24IN3O2/c1-15(2,3)22-14(21)19-6-4-16(5-7-19)8-13(9-16)20-11-12(17)10-18-20/h10-11,13H,4-9H2,1-3H3
InChIKeyNHDGRTLWGLKGPB-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.84
Rot. Bonds1

About tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 71240153) has the molecular formula C16H24IN3O2 and a molecular weight of 417.29 g/mol. Its IUPAC name is tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID71240153
Molecular FormulaC16H24IN3O2
Molecular Weight417.29 g/mol
Exact Mass417.09
IUPAC Nametert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(I)cn1)C2
InChIInChI=1S/C16H24IN3O2/c1-15(2,3)22-14(21)19-6-4-16(5-7-19)8-13(9-16)20-11-12(17)10-18-20/h10-11,13H,4-9H2,1-3H3
InChIKeyNHDGRTLWGLKGPB-UHFFFAOYSA-N
XLogP3.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.84
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

tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 121225972
tert-butyl 5-(4-iodopyrazol-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77248319
tert-butyl 2-[4-amino-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705364
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane
CID 118518407
tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142518188
tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176886255
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 71240153) is tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(I)cn1)C2.
What is the InChIKey of tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is NHDGRTLWGLKGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24IN3O2/c1-15(2,3)22-14(21)19-6-4-16(5-7-19)8-13(9-16)20-11-12(17)10-18-20/h10-11,13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 71240153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).