4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine

C36H72N4 — CID 159640492

IUPAC4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
SMILESCC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)C)C2)CC1.CC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)C)C2)CC1
InChIInChI=1S/2C18H36N2/c2*1-17(2,3)16-8-10-19(11-9-16)13-15-7-12-20(14-15)18(4,5)6/h2*15-16H,7-14H2,1-6H3/t2*15-/m00/s1
InChIKeyMQHFZDZRSPHRJE-HJIBXMCBSA-N
MW561.00 g/mol
LogP7.73
Rot. Bonds4

About 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine

4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine (PubChem CID 159640492) has the molecular formula C36H72N4 and a molecular weight of 561.00 g/mol. Its IUPAC name is 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
PubChem CID159640492
Molecular FormulaC36H72N4
Molecular Weight561.00 g/mol
Exact Mass560.58
IUPAC Name4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
SMILESCC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)C)C2)CC1.CC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)C)C2)CC1
InChIInChI=1S/2C18H36N2/c2*1-17(2,3)16-8-10-19(11-9-16)13-15-7-12-20(14-15)18(4,5)6/h2*15-16H,7-14H2,1-6H3/t2*15-/m00/s1
InChIKeyMQHFZDZRSPHRJE-HJIBXMCBSA-N
XLogP7.73
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(2,3-Diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane
CID 59110829
2-[2,5-dimethyl-5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)hexan-2-yl]-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 129149440
4,4-Dimethyl-1-[1-[1-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]piperidine
CID 129168163
(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 135165025
(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 135165031
(1S,4S)-2-tert-butyl-5-[4-[1-(2,3-dimethylbutan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;propane
CID 142367630
(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane
CID 142368420
(1S,4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane
CID 142386098
(1S,4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 142386099
(1R,4R)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane
CID 142386375
(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane
CID 153398629
(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 153398630

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine (CID 159640492) is 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine is CC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)C)C2)CC1.CC(C)(C)C1CCN(C[C@@H]2CCN(C(C)(C)C)C2)CC1.
What is the InChIKey of 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine?
The InChIKey is MQHFZDZRSPHRJE-HJIBXMCBSA-N. The full InChI is InChI=1S/2C18H36N2/c2*1-17(2,3)16-8-10-19(11-9-16)13-15-7-12-20(14-15)18(4,5)6/h2*15-16H,7-14H2,1-6H3/t2*15-/m00/s1.
What are the key properties of 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine?
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine has a molecular weight of 561.00 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 159640492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).