lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride

C85H105BrCl3LiN6O16 — CID 158311226

About lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride

lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride (PubChem CID 158311226) has the molecular formula C85H105BrCl3LiN6O16 and a molecular weight of 1660.00 g/mol. Its IUPAC name is lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride.

Molecular Properties

• Compound Name: lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride
• PubChem CID: 158311226
• Molecular Formula: C85H105BrCl3LiN6O16
• Molecular Weight: 1660.00 g/mol
• Exact Mass: 1656.60
• IUPAC Name: lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride
• SMILES: CC(Cl)OC(=O)Cl.CCOC(=O)N1CCC(=O)CC1.CCOC(=O)N1CCC(N2CCC3(CC2)OC(=O)c2ccccc23)CC1.Cl.O=C(O)c1ccccc1Br.O=C1CCN(Cc2ccccc2)CC1.O=C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21.O=C1OC2(CCNCC2)c2ccccc21.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C20H26N2O4.C19H19NO2.C12H13NO2.C12H15NO.C8H13NO3.C7H5BrO2.C4H9.C3H4Cl2O2.ClH.Li/c1-2-25-19(24)22-11-7-15(8-12-22)21-13-9-20(10-14-21)17-6-4-3-5-16(17)18(23)26-20;21-18-16-8-4-5-9-17(16)19(22-18)10-12-20(13-11-19)14-15-6-2-1-3-7-15;14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-2-12-8(11)9-5-3-7(10)4-6-9;8-6-4-2-1-3-5(6)7(9)10;1-3-4-2;1-2(4)7-3(5)6;;/h3-6,15H,2,7-14H2,1H3;1-9H,10-14H2;1-4,13H,5-8H2;1-5H,6-10H2;2-6H2,1H3;1-4H,(H,9,10);1,3-4H2,2H3;2H,1H3;1H;/q;;;;;;-1;;;+1
• InChIKey: IEAIRKKTYCVJCC-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 257.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.00
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride?

The IUPAC name of lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride (CID 158311226) is lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride.

What is the SMILES notation for lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride?

The canonical SMILES for lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride is CC(Cl)OC(=O)Cl.CCOC(=O)N1CCC(=O)CC1.CCOC(=O)N1CCC(N2CCC3(CC2)OC(=O)c2ccccc23)CC1.Cl.O=C(O)c1ccccc1Br.O=C1CCN(Cc2ccccc2)CC1.O=C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21.O=C1OC2(CCNCC2)c2ccccc21.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride?

The InChIKey is IEAIRKKTYCVJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4.C19H19NO2.C12H13NO2.C12H15NO.C8H13NO3.C7H5BrO2.C4H9.C3H4Cl2O2.ClH.Li/c1-2-25-19(24)22-11-7-15(8-12-22)21-13-9-20(10-14-21)17-6-4-3-5-16(17)18(23)26-20;21-18-16-8-4-5-9-17(16)19(22-18)10-12-20(13-11-19)14-15-6-2-1-3-7-15;14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-2-12-8(11)9-5-3-7(10)4-6-9;8-6-4-2-1-3-5(6)7(9)10;1-3-4-2;1-2(4)7-3(5)6;;/h3-6,15H,2,7-14H2,1H3;1-9H,10-14H2;1-4,13H,5-8H2;1-5H,6-10H2;2-6H2,1H3;1-4H,(H,9,10);1,3-4H2,2H3;2H,1H3;1H;/q;;;;;;-1;;;+1.

What are the key properties of lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride?

lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride has a molecular weight of 1660.00 g/mol, XLogP of 13.35, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride is sourced from PubChem (CID 158311226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).