tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one

C72H101N5O11 — CID 158508159

About tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one

tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 158508159) has the molecular formula C72H101N5O11 and a molecular weight of 1212.62 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one
• PubChem CID: 158508159
• Molecular Formula: C72H101N5O11
• Molecular Weight: 1212.62 g/mol
• Exact Mass: 1211.75
• IUPAC Name: tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one
• SMILES: CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)OC(=O)c1ccccc12.O=C(Nc1ccccc1)c1ccccc1.O=C1OC2(CCNCC2)c2ccccc21.c1ccc2c(c1)COC21CCNCC1
• InChI: InChI=1S/C17H21NO4.C13H11NO.C12H13NO2.C12H15NO.C10H17NO3.4C2H6/c1-16(2,3)22-15(20)18-10-8-17(9-11-18)13-7-5-4-6-12(13)14(19)21-17;15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12;1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4*1-2/h4-7H,8-11H2,1-3H3;1-10H,(H,14,15);1-4,13H,5-8H2;1-4,13H,5-9H2;4-7H2,1-3H3;4*1-2H3
• InChIKey: HKSGFRDADFYEMD-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 191.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.62
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one?

The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 158508159) is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one.

What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one?

The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one is CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)OC(=O)c1ccccc12.O=C(Nc1ccccc1)c1ccccc1.O=C1OC2(CCNCC2)c2ccccc21.c1ccc2c(c1)COC21CCNCC1.

What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one?

The InChIKey is HKSGFRDADFYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.C13H11NO.C12H13NO2.C12H15NO.C10H17NO3.4C2H6/c1-16(2,3)22-15(20)18-10-8-17(9-11-18)13-7-5-4-6-12(13)14(19)21-17;15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12;1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4*1-2/h4-7H,8-11H2,1-3H3;1-10H,(H,14,15);1-4,13H,5-8H2;1-4,13H,5-9H2;4-7H2,1-3H3;4*1-2H3.

What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one?

tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 1212.62 g/mol, XLogP of 14.94, 2 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate;ethane;N-phenylbenzamide;spiro[1H-2-benzofuran-3,4'-piperidine];spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 158508159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).