5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine

C58H115N5 — CID 167656166

IUPAC5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine
SMILESCC(C)(C)CC1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)CCCCN1CCC(C(C)(C)C)CC1.CC(C)(C)N1CCC(CN2CC3CN(C(C)(C)C)CC3C2)CC1
InChIInChI=1S/C21H41N.C20H39N3.C17H35N/c1-20(2,3)15-17-7-9-18(10-8-17)16-22-13-11-19(12-14-22)21(4,5)6;1-19(2,3)22-9-7-16(8-10-22)11-21-12-17-14-23(20(4,5)6)15-18(17)13-21;1-16(2,3)11-7-8-12-18-13-9-15(10-14-18)17(4,5)6/h17-19H,7-16H2,1-6H3;16-18H,7-15H2,1-6H3;15H,7-14H2,1-6H3
InChIKeyRHCRBUCQSJLINV-UHFFFAOYSA-N
MW882.59 g/mol
LogP14.11
Rot. Bonds9

About 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine

5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine (PubChem CID 167656166) has the molecular formula C58H115N5 and a molecular weight of 882.59 g/mol. Its IUPAC name is 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine.

Molecular Properties

Compound Name5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine
PubChem CID167656166
Molecular FormulaC58H115N5
Molecular Weight882.59 g/mol
Exact Mass881.92
IUPAC Name5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine
SMILESCC(C)(C)CC1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)CCCCN1CCC(C(C)(C)C)CC1.CC(C)(C)N1CCC(CN2CC3CN(C(C)(C)C)CC3C2)CC1
InChIInChI=1S/C21H41N.C20H39N3.C17H35N/c1-20(2,3)15-17-7-9-18(10-8-17)16-22-13-11-19(12-14-22)21(4,5)6;1-19(2,3)22-9-7-16(8-10-22)11-21-12-17-14-23(20(4,5)6)15-18(17)13-21;1-16(2,3)11-7-8-12-18-13-9-15(10-14-18)17(4,5)6/h17-19H,7-16H2,1-6H3;16-18H,7-15H2,1-6H3;15H,7-14H2,1-6H3
InChIKeyRHCRBUCQSJLINV-UHFFFAOYSA-N
XLogP14.11
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.59
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine?
The IUPAC name of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine (CID 167656166) is 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine.
What is the SMILES notation for 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine?
The canonical SMILES for 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine is CC(C)(C)CC1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)CCCCN1CCC(C(C)(C)C)CC1.CC(C)(C)N1CCC(CN2CC3CN(C(C)(C)C)CC3C2)CC1.
What is the InChIKey of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine?
The InChIKey is RHCRBUCQSJLINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N.C20H39N3.C17H35N/c1-20(2,3)15-17-7-9-18(10-8-17)16-22-13-11-19(12-14-22)21(4,5)6;1-19(2,3)22-9-7-16(8-10-22)11-21-12-17-14-23(20(4,5)6)15-18(17)13-21;1-16(2,3)11-7-8-12-18-13-9-15(10-14-18)17(4,5)6/h17-19H,7-16H2,1-6H3;16-18H,7-15H2,1-6H3;15H,7-14H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine?
5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine has a molecular weight of 882.59 g/mol, XLogP of 14.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-tert-butyl-1-(5,5-dimethylhexyl)piperidine;4-tert-butyl-1-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]piperidine is sourced from PubChem (CID 167656166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).