benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate

C56H66FN7O8 — CID 123796149

About benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate

benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate (PubChem CID 123796149) has the molecular formula C56H66FN7O8 and a molecular weight of 984.18 g/mol. Its IUPAC name is benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate
• PubChem CID: 123796149
• Molecular Formula: C56H66FN7O8
• Molecular Weight: 984.18 g/mol
• Exact Mass: 983.50
• IUPAC Name: benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate
• SMILES: CC1CCN(C(=O)OCc2ccccc2)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC1CCN(C(=O)OCc2ccccc2)CC1.NC1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C29H29FN4O4.C14H19NO2.C13H18N2O2/c1-17-25(15-23-22-14-20(30)8-9-24(22)33-27(23)35)31-18(2)26(17)28(36)32-21-10-12-34(13-11-21)29(37)38-16-19-6-4-3-5-7-19;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h3-9,14-15,21,31H,10-13,16H2,1-2H3,(H,32,36)(H,33,35);2-6,12H,7-11H2,1H3;1-5,12H,6-10,14H2/b23-15-
• InChIKey: MDHTUNARDFQAIG-NKSXWYDPSA-N
• XLogP: 9.60
• TPSA: 188.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.18
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate (CID 123796149) is benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OCc2ccccc2)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC1CCN(C(=O)OCc2ccccc2)CC1.NC1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate?

The InChIKey is MDHTUNARDFQAIG-NKSXWYDPSA-N. The full InChI is InChI=1S/C29H29FN4O4.C14H19NO2.C13H18N2O2/c1-17-25(15-23-22-14-20(30)8-9-24(22)33-27(23)35)31-18(2)26(17)28(36)32-21-10-12-34(13-11-21)29(37)38-16-19-6-4-3-5-7-19;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h3-9,14-15,21,31H,10-13,16H2,1-2H3,(H,32,36)(H,33,35);2-6,12H,7-11H2,1H3;1-5,12H,6-10,14H2/b23-15-;;.

What are the key properties of benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate?

benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate has a molecular weight of 984.18 g/mol, XLogP of 9.60, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 123796149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).