2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate

C23H36BNO4 — CID 68627784

IUPAC2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C23H36BNO4/c1-17(2)16-27-21(26)25-12-10-18(11-13-25)14-19-8-7-9-20(15-19)24-28-22(3,4)23(5,6)29-24/h7-9,15,17-18H,10-14,16H2,1-6H3
InChIKeyMRZHDWCREQLIRQ-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.03
Rot. Bonds5

About 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate

2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 68627784) has the molecular formula C23H36BNO4 and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID68627784
Molecular FormulaC23H36BNO4
Molecular Weight401.36 g/mol
Exact Mass401.27
IUPAC Name2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C23H36BNO4/c1-17(2)16-27-21(26)25-12-10-18(11-13-25)14-19-8-7-9-20(15-19)24-28-22(3,4)23(5,6)29-24/h7-9,15,17-18H,10-14,16H2,1-6H3
InChIKeyMRZHDWCREQLIRQ-UHFFFAOYSA-N
XLogP4.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate (CID 68627784) is 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is MRZHDWCREQLIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO4/c1-17(2)16-27-21(26)25-12-10-18(11-13-25)14-19-8-7-9-20(15-19)24-28-22(3,4)23(5,6)29-24/h7-9,15,17-18H,10-14,16H2,1-6H3.
What are the key properties of 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate?
2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 401.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68627784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).