tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H31BN2O4 — CID 156674762

IUPACtert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C21H31BN2O4/c1-18(2,3)26-17(25)24-12-14-10-21(14,13-24)16-9-8-15(11-23-16)22-27-19(4,5)20(6,7)28-22/h8-9,11,14H,10,12-13H2,1-7H3
InChIKeyOEECPWJSJPDYAN-UHFFFAOYSA-N
MW386.30 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 156674762) has the molecular formula C21H31BN2O4 and a molecular weight of 386.30 g/mol. Its IUPAC name is tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID156674762
Molecular FormulaC21H31BN2O4
Molecular Weight386.30 g/mol
Exact Mass386.24
IUPAC Nametert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C21H31BN2O4/c1-18(2,3)26-17(25)24-12-14-10-21(14,13-24)16-9-8-15(11-23-16)22-27-19(4,5)20(6,7)28-22/h8-9,11,14H,10,12-13H2,1-7H3
InChIKeyOEECPWJSJPDYAN-UHFFFAOYSA-N
XLogP2.89
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 156674762) is tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is OEECPWJSJPDYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN2O4/c1-18(2,3)26-17(25)24-12-14-10-21(14,13-24)16-9-8-15(11-23-16)22-27-19(4,5)20(6,7)28-22/h8-9,11,14H,10,12-13H2,1-7H3.
What are the key properties of tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 386.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 156674762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).