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

C22H34BN3O5 — CID 168510137

IUPACtert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BN3O5/c1-15-14-25(19(28)29-20(2,3)4)9-10-26(15)18(27)16-11-17(13-24-12-16)23-30-21(5,6)22(7,8)31-23/h11-13,15H,9-10,14H2,1-8H3
InChIKeyXLPQZPUFXIQYFV-UHFFFAOYSA-N
MW431.34 g/mol
LogP2.46
Rot. Bonds2

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

tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 168510137) has the molecular formula C22H34BN3O5 and a molecular weight of 431.34 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID168510137
Molecular FormulaC22H34BN3O5
Molecular Weight431.34 g/mol
Exact Mass431.26
IUPAC Nametert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BN3O5/c1-15-14-25(19(28)29-20(2,3)4)9-10-26(15)18(27)16-11-17(13-24-12-16)23-30-21(5,6)22(7,8)31-23/h11-13,15H,9-10,14H2,1-8H3
InChIKeyXLPQZPUFXIQYFV-UHFFFAOYSA-N
XLogP2.46
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826
tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 169422712
tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 71646934
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
CID 71629514
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914
tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate
CID 170456807
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 168510137) is tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is XLPQZPUFXIQYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BN3O5/c1-15-14-25(19(28)29-20(2,3)4)9-10-26(15)18(27)16-11-17(13-24-12-16)23-30-21(5,6)22(7,8)31-23/h11-13,15H,9-10,14H2,1-8H3.
What are the key properties of tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 431.34 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 168510137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).