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

C22H36BN3O4 — CID 121225972

IUPACtert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(B3OC(C)(C)C(C)(C)O3)cn1)C2
InChIInChI=1S/C22H36BN3O4/c1-19(2,3)28-18(27)25-10-8-22(9-11-25)12-17(13-22)26-15-16(14-24-26)23-29-20(4,5)21(6,7)30-23/h14-15,17H,8-13H2,1-7H3
InChIKeyYILRWIPMGNQCKM-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.53
Rot. Bonds2

About 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

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 (PubChem CID 121225972) has the molecular formula C22H36BN3O4 and a molecular weight of 417.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID121225972
Molecular FormulaC22H36BN3O4
Molecular Weight417.36 g/mol
Exact Mass417.28
IUPAC Nametert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(B3OC(C)(C)C(C)(C)O3)cn1)C2
InChIInChI=1S/C22H36BN3O4/c1-19(2,3)28-18(27)25-10-8-22(9-11-25)12-17(13-22)26-15-16(14-24-26)23-29-20(4,5)21(6,7)30-23/h14-15,17H,8-13H2,1-7H3
InChIKeyYILRWIPMGNQCKM-UHFFFAOYSA-N
XLogP3.53
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(B3OC(C)(C)C(C)(C)O3)cn1)C2.
What is the InChIKey of 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?
The InChIKey is YILRWIPMGNQCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BN3O4/c1-19(2,3)28-18(27)25-10-8-22(9-11-25)12-17(13-22)26-15-16(14-24-26)23-29-20(4,5)21(6,7)30-23/h14-15,17H,8-13H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 417.36 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121225972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).