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

C20H32BN3O4 — CID 66836703

IUPACtert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-10-8-23(9-11-24)16-12-15(13-22-14-16)21-27-19(4,5)20(6,7)28-21/h12-14H,8-11H2,1-7H3
InChIKeyTVDQHWADURWLSU-UHFFFAOYSA-N
MW389.31 g/mol
LogP2.44
Rot. Bonds2

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

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 66836703) has the molecular formula C20H32BN3O4 and a molecular weight of 389.31 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID66836703
Molecular FormulaC20H32BN3O4
Molecular Weight389.31 g/mol
Exact Mass389.25
IUPAC Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-10-8-23(9-11-24)16-12-15(13-22-14-16)21-27-19(4,5)20(6,7)28-21/h12-14H,8-11H2,1-7H3
InChIKeyTVDQHWADURWLSU-UHFFFAOYSA-N
XLogP2.44
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 52.44
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-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate (CID 66836703) is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is TVDQHWADURWLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-10-8-23(9-11-24)16-12-15(13-22-14-16)21-27-19(4,5)20(6,7)28-21/h12-14H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 389.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 66836703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).