tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate

C102H162Cl2N10O23 — CID 160801201

About tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate

tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate (PubChem CID 160801201) has the molecular formula C102H162Cl2N10O23 and a molecular weight of 1967.37 g/mol. Its IUPAC name is tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate
• PubChem CID: 160801201
• Molecular Formula: C102H162Cl2N10O23
• Molecular Weight: 1967.37 g/mol
• Exact Mass: 1965.12
• IUPAC Name: tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(C(=O)c2ccncc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(C)(C(O)c2ccncc2Cl)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cnccc1C2=O.CC1(C=O)CCN(C(=O)OC(C)(C)C)CC1.CC1(CO)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C17H25ClN2O3.C17H23ClN2O3.C17H22N2O3.C14H25NO4.C13H23NO4.C12H23NO3.C12H21NO3/c2*1-16(2,3)23-15(22)20-9-6-17(4,7-10-20)14(21)12-5-8-19-11-13(12)18;1-16(2,3)22-15(21)19-8-5-17(6-9-19)10-12-11-18-7-4-13(12)14(17)20;1-6-18-11(16)14(5)7-9-15(10-8-14)12(17)19-13(2,3)4;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;2*1-11(2,3)16-10(15)13-7-5-12(4,9-14)6-8-13/h5,8,11,14,21H,6-7,9-10H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3;4,7,11H,5-6,8-10H2,1-3H3;6-10H2,1-5H3;10H,5-9H2,1-4H3;14H,5-9H2,1-4H3;9H,5-8H2,1-4H3
• InChIKey: SDBZVVMYEBOVEZ-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 389.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.37
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate (CID 160801201) is tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)c2ccncc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(C)(C(O)c2ccncc2Cl)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cnccc1C2=O.CC1(C=O)CCN(C(=O)OC(C)(C)C)CC1.CC1(CO)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate?

The InChIKey is SDBZVVMYEBOVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3.C17H23ClN2O3.C17H22N2O3.C14H25NO4.C13H23NO4.C12H23NO3.C12H21NO3/c2*1-16(2,3)23-15(22)20-9-6-17(4,7-10-20)14(21)12-5-8-19-11-13(12)18;1-16(2,3)22-15(21)19-8-5-17(6-9-19)10-12-11-18-7-4-13(12)14(17)20;1-6-18-11(16)14(5)7-9-15(10-8-14)12(17)19-13(2,3)4;1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4;2*1-11(2,3)16-10(15)13-7-5-12(4,9-14)6-8-13/h5,8,11,14,21H,6-7,9-10H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3;4,7,11H,5-6,8-10H2,1-3H3;6-10H2,1-5H3;10H,5-9H2,1-4H3;14H,5-9H2,1-4H3;9H,5-8H2,1-4H3.

What are the key properties of tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate?

tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate has a molecular weight of 1967.37 g/mol, XLogP of 19.62, 10 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-chloropyridine-4-carbonyl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[(3-chloro-4-pyridinyl)-hydroxymethyl]-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-formyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate;tert-butyl 5-oxospiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 160801201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).