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

C20H32BN3O4 — CID 66977161

IUPACethyl 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C20H32BN3O4/c1-7-20(16(25)26-8-2)9-11-24(12-10-20)17-22-13-15(14-23-17)21-27-18(3,4)19(5,6)28-21/h13-14H,7-12H2,1-6H3
InChIKeyMFFFYLKLVMJLBW-UHFFFAOYSA-N
MW389.31 g/mol
LogP2.34
Rot. Bonds5

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

ethyl 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 66977161) has the molecular formula C20H32BN3O4 and a molecular weight of 389.31 g/mol. Its IUPAC name is ethyl 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID66977161
Molecular FormulaC20H32BN3O4
Molecular Weight389.31 g/mol
Exact Mass389.25
IUPAC Nameethyl 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C20H32BN3O4/c1-7-20(16(25)26-8-2)9-11-24(12-10-20)17-22-13-15(14-23-17)21-27-18(3,4)19(5,6)28-21/h13-14H,7-12H2,1-6H3
InChIKeyMFFFYLKLVMJLBW-UHFFFAOYSA-N
XLogP2.34
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 52.34
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 4-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 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 66977161) is ethyl 4-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 4-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 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1(CC)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of ethyl 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is MFFFYLKLVMJLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O4/c1-7-20(16(25)26-8-2)9-11-24(12-10-20)17-22-13-15(14-23-17)21-27-18(3,4)19(5,6)28-21/h13-14H,7-12H2,1-6H3.
What are the key properties of ethyl 4-ethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 4-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 389.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-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 66977161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).