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

C17H26BN3O4 — CID 57416468

IUPACmethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C17H26BN3O4/c1-16(2)17(3,4)25-18(24-16)13-10-19-15(20-11-13)21-8-6-12(7-9-21)14(22)23-5/h10-12H,6-9H2,1-5H3
InChIKeyUEKXCFIPAGCLQJ-UHFFFAOYSA-N
MW347.22 g/mol
LogP1.17
Rot. Bonds3

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

methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 57416468) has the molecular formula C17H26BN3O4 and a molecular weight of 347.22 g/mol. Its IUPAC name is methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID57416468
Molecular FormulaC17H26BN3O4
Molecular Weight347.22 g/mol
Exact Mass347.20
IUPAC Namemethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C17H26BN3O4/c1-16(2)17(3,4)25-18(24-16)13-10-19-15(20-11-13)21-8-6-12(7-9-21)14(22)23-5/h10-12H,6-9H2,1-5H3
InChIKeyUEKXCFIPAGCLQJ-UHFFFAOYSA-N
XLogP1.17
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 57416468) is methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is UEKXCFIPAGCLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O4/c1-16(2)17(3,4)25-18(24-16)13-10-19-15(20-11-13)21-8-6-12(7-9-21)14(22)23-5/h10-12H,6-9H2,1-5H3.
What are the key properties of methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 347.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 57416468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).