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

C20H32BN3O4 — CID 67198180

IUPAC2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C20H32BN3O4/c1-15(2)14-26-18(25)24-11-9-23(10-12-24)17-8-7-16(13-22-17)21-27-19(3,4)20(5,6)28-21/h7-8,13,15H,9-12,14H2,1-6H3
InChIKeyFGIDTLKNKWISEI-UHFFFAOYSA-N
MW389.31 g/mol
LogP2.30
Rot. Bonds4

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

2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67198180) has the molecular formula C20H32BN3O4 and a molecular weight of 389.31 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67198180
Molecular FormulaC20H32BN3O4
Molecular Weight389.31 g/mol
Exact Mass389.25
IUPAC Name2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C20H32BN3O4/c1-15(2)14-26-18(25)24-11-9-23(10-12-24)17-8-7-16(13-22-17)21-27-19(3,4)20(5,6)28-21/h7-8,13,15H,9-12,14H2,1-6H3
InChIKeyFGIDTLKNKWISEI-UHFFFAOYSA-N
XLogP2.30
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-[5-(aminomethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 107355702
1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 91798600
2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate
CID 68627784
2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 137257691
1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 140872403
tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 172623385
2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447740
2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 171545633
ethyl 4-[5-(3-methylbutanoylamino)-2-pyridinyl]piperazine-1-carboxylate
CID 113014216
tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835
propan-2-yl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 86697442

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 67198180) is 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FGIDTLKNKWISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O4/c1-15(2)14-26-18(25)24-11-9-23(10-12-24)17-8-7-16(13-22-17)21-27-19(3,4)20(5,6)28-21/h7-8,13,15H,9-12,14H2,1-6H3.
What are the key properties of 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 389.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67198180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).