(4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride

C47H80B2BrClN6O10 — CID 158269431

About (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride

(4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride (PubChem CID 158269431) has the molecular formula C47H80B2BrClN6O10 and a molecular weight of 1026.17 g/mol. Its IUPAC name is (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride
• PubChem CID: 158269431
• Molecular Formula: C47H80B2BrClN6O10
• Molecular Weight: 1026.17 g/mol
• Exact Mass: 1024.50
• IUPAC Name: (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride
• SMILES: C=CCC1(C(=O)OCC)CCN(B(C)O)CC1.C=CCC1(C(=O)OCC)CCN(c2ncc(Br)cn2)CC1.C=CCC1(C(=O)OCC)CCNCC1.CCOC(=O)C1CCN(B(C)O)CC1.Cl
• InChI: InChI=1S/C15H20BrN3O2.C12H22BNO3.C11H19NO2.C9H18BNO3.ClH/c1-3-5-15(13(20)21-4-2)6-8-19(9-7-15)14-17-10-12(16)11-18-14;1-4-6-12(11(15)17-5-2)7-9-14(10-8-12)13(3)16;1-3-5-11(10(13)14-4-2)6-8-12-9-7-11;1-3-14-9(12)8-4-6-11(7-5-8)10(2)13;/h3,10-11H,1,4-9H2,2H3;4,16H,1,5-10H2,2-3H3;3,12H,1,4-9H2,2H3;8,13H,3-7H2,1-2H3;1H
• InChIKey: JCOHAIVVAKEERY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 193.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.17
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride?

The IUPAC name of (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride (CID 158269431) is (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride.

What is the SMILES notation for (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride?

The canonical SMILES for (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride is C=CCC1(C(=O)OCC)CCN(B(C)O)CC1.C=CCC1(C(=O)OCC)CCN(c2ncc(Br)cn2)CC1.C=CCC1(C(=O)OCC)CCNCC1.CCOC(=O)C1CCN(B(C)O)CC1.Cl.

What is the InChIKey of (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride?

The InChIKey is JCOHAIVVAKEERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2.C12H22BNO3.C11H19NO2.C9H18BNO3.ClH/c1-3-5-15(13(20)21-4-2)6-8-19(9-7-15)14-17-10-12(16)11-18-14;1-4-6-12(11(15)17-5-2)7-9-14(10-8-12)13(3)16;1-3-5-11(10(13)14-4-2)6-8-12-9-7-11;1-3-14-9(12)8-4-6-11(7-5-8)10(2)13;/h3,10-11H,1,4-9H2,2H3;4,16H,1,5-10H2,2-3H3;3,12H,1,4-9H2,2H3;8,13H,3-7H2,1-2H3;1H.

What are the key properties of (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride?

(4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 1026.17 g/mol, XLogP of 6.57, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 158269431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).