tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate

C59H78ClN11O8 — CID 167534102

About tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate (PubChem CID 167534102) has the molecular formula C59H78ClN11O8 and a molecular weight of 1104.79 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate
• PubChem CID: 167534102
• Molecular Formula: C59H78ClN11O8
• Molecular Weight: 1104.79 g/mol
• Exact Mass: 1103.57
• IUPAC Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.CCOC(=O)C1CCN(c2cnc(C#N)c(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)CC1.CCOC(=O)C1CCN(c2cnc(C#N)c(Cl)n2)CC1
• InChI: InChI=1S/C30H39N5O4.C16H24N2O2.C13H15ClN4O2/c1-5-38-28(36)24-12-14-34(15-13-24)27-20-32-26(19-31)25(33-27)18-21-6-8-22(9-7-21)23-10-16-35(17-11-23)29(37)39-30(2,3)4;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-2-20-13(19)9-3-5-18(6-4-9)11-8-16-10(7-15)12(14)17-11/h6-9,20,23-24H,5,10-18H2,1-4H3;4-7,13H,8-11,17H2,1-3H3;8-9H,2-6H2,1H3
• InChIKey: AIUPQLWTCJALHW-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 243.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.79
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate?

The IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate (CID 167534102) is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate.

What is the SMILES notation for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate?

The canonical SMILES for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.CCOC(=O)C1CCN(c2cnc(C#N)c(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)CC1.CCOC(=O)C1CCN(c2cnc(C#N)c(Cl)n2)CC1.

What is the InChIKey of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate?

The InChIKey is AIUPQLWTCJALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4.C16H24N2O2.C13H15ClN4O2/c1-5-38-28(36)24-12-14-34(15-13-24)27-20-32-26(19-31)25(33-27)18-21-6-8-22(9-7-21)23-10-16-35(17-11-23)29(37)39-30(2,3)4;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-2-20-13(19)9-3-5-18(6-4-9)11-8-16-10(7-15)12(14)17-11/h6-9,20,23-24H,5,10-18H2,1-4H3;4-7,13H,8-11,17H2,1-3H3;8-9H,2-6H2,1H3.

What are the key properties of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate?

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate has a molecular weight of 1104.79 g/mol, XLogP of 10.00, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[3-cyano-6-(4-ethoxycarbonylpiperidin-1-yl)pyrazin-2-yl]methyl]phenyl]piperidine-1-carboxylate;ethyl 1-(6-chloro-5-cyanopyrazin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 167534102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).