tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

C21H34BN3O4 — CID 46739051

IUPACtert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H34BN3O4/c1-15-13-17(23-14-16(15)22-28-20(5,6)21(7,8)29-22)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3
InChIKeyCQYHKQXSKLVNHE-UHFFFAOYSA-N
MW403.33 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46739051) has the molecular formula C21H34BN3O4 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46739051
Molecular FormulaC21H34BN3O4
Molecular Weight403.33 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H34BN3O4/c1-15-13-17(23-14-16(15)22-28-20(5,6)21(7,8)29-22)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3
InChIKeyCQYHKQXSKLVNHE-UHFFFAOYSA-N
XLogP2.75
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.75
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 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 46739051) is tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CQYHKQXSKLVNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BN3O4/c1-15-13-17(23-14-16(15)22-28-20(5,6)21(7,8)29-22)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3.
What are the key properties of tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 403.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46739051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).