tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C20H31BN4O4 — CID 174152561

IUPACtert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1cnc(B3OC(C)(C)C(C)(C)O3)cn1)C2
InChIInChI=1S/C20H31BN4O4/c1-18(2,3)27-17(26)25-13-8-14(25)12-24(11-13)16-10-22-15(9-23-16)21-28-19(4,5)20(6,7)29-21/h9-10,13-14H,8,11-12H2,1-7H3
InChIKeyMWUAYLSSXPYNHC-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 174152561) has the molecular formula C20H31BN4O4 and a molecular weight of 402.30 g/mol. Its IUPAC name is tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID174152561
Molecular FormulaC20H31BN4O4
Molecular Weight402.30 g/mol
Exact Mass402.24
IUPAC Nametert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1cnc(B3OC(C)(C)C(C)(C)O3)cn1)C2
InChIInChI=1S/C20H31BN4O4/c1-18(2,3)27-17(26)25-13-8-14(25)12-24(11-13)16-10-22-15(9-23-16)21-28-19(4,5)20(6,7)29-21/h9-10,13-14H,8,11-12H2,1-7H3
InChIKeyMWUAYLSSXPYNHC-UHFFFAOYSA-N
XLogP1.97
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 174152561) is tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1cnc(B3OC(C)(C)C(C)(C)O3)cn1)C2.
What is the InChIKey of tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is MWUAYLSSXPYNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN4O4/c1-18(2,3)27-17(26)25-13-8-14(25)12-24(11-13)16-10-22-15(9-23-16)21-28-19(4,5)20(6,7)29-21/h9-10,13-14H,8,11-12H2,1-7H3.
What are the key properties of tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 402.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 174152561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).