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

C18H28BN3O4 — CID 67183238

IUPACethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C18H28BN3O4/c1-6-24-15(23)13-7-9-22(10-8-13)16-20-11-14(12-21-16)19-25-17(2,3)18(4,5)26-19/h11-13H,6-10H2,1-5H3
InChIKeyIMMSJEQXDMNKNL-UHFFFAOYSA-N
MW361.25 g/mol
LogP1.56
Rot. Bonds4

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

ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 67183238) has the molecular formula C18H28BN3O4 and a molecular weight of 361.25 g/mol. Its IUPAC name is ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID67183238
Molecular FormulaC18H28BN3O4
Molecular Weight361.25 g/mol
Exact Mass361.22
IUPAC Nameethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C18H28BN3O4/c1-6-24-15(23)13-7-9-22(10-8-13)16-20-11-14(12-21-16)19-25-17(2,3)18(4,5)26-19/h11-13H,6-10H2,1-5H3
InChIKeyIMMSJEQXDMNKNL-UHFFFAOYSA-N
XLogP1.56
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 51.56
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 ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 67183238) is ethyl 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 ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is IMMSJEQXDMNKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O4/c1-6-24-15(23)13-7-9-22(10-8-13)16-20-11-14(12-21-16)19-25-17(2,3)18(4,5)26-19/h11-13H,6-10H2,1-5H3.
What are the key properties of ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 361.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67183238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).