1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine

C39H78N6 — CID 158421165

IUPAC1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCC(C)(C)N1CCC(C2CCCN2)CC1.CC(C)(C)N1CCC(C2CCNCC2)CC1.CC(C)(C)N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H28N2.C13H26N2.C12H24N2/c1-14(2,3)16-10-6-13(7-11-16)12-4-8-15-9-5-12;1-13(2,3)15-9-6-11(7-10-15)12-5-4-8-14-12;1-12(2,3)14-9-6-11(10-14)13-7-4-5-8-13/h12-13,15H,4-11H2,1-3H3;11-12,14H,4-10H2,1-3H3;11H,4-10H2,1-3H3
InChIKeyHAMUZOCMIYYFQF-UHFFFAOYSA-N
MW631.10 g/mol
LogP6.70
Rot. Bonds3

About 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine

1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 158421165) has the molecular formula C39H78N6 and a molecular weight of 631.10 g/mol. Its IUPAC name is 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
PubChem CID158421165
Molecular FormulaC39H78N6
Molecular Weight631.10 g/mol
Exact Mass630.63
IUPAC Name1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCC(C)(C)N1CCC(C2CCCN2)CC1.CC(C)(C)N1CCC(C2CCNCC2)CC1.CC(C)(C)N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H28N2.C13H26N2.C12H24N2/c1-14(2,3)16-10-6-13(7-11-16)12-4-8-15-9-5-12;1-13(2,3)15-9-6-11(7-10-15)12-5-4-8-14-12;1-12(2,3)14-9-6-11(10-14)13-7-4-5-8-13/h12-13,15H,4-11H2,1-3H3;11-12,14H,4-10H2,1-3H3;11H,4-10H2,1-3H3
InChIKeyHAMUZOCMIYYFQF-UHFFFAOYSA-N
XLogP6.70
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridine;2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine
CID 69173071
4-[2-[7-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-2-yl]-1-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-1,6-naphthyridine
CID 126748022
7-[8-[5-(1,8-Diazaspiro[4.5]decan-8-yl)-2,5-dimethylhexan-2-yl]-2,8-diazaspiro[4.5]decan-6-yl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 137508378
1,2-Bis(8-azabicyclo[3.2.1]octan-1-yl)-8-azabicyclo[3.2.1]octane
CID 139797966
7a-(1,2,3,3a,4,5,6,7-Octahydropyrrolo[2,3-b]pyridin-7a-yl)-7-(1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridin-7a-yl)-6-methyl-7-nonyl-1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]pyridine
CID 141390098
6-Methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;2-methyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;1-methylpiperidine
CID 144686132
(1R,4R)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;ethane;methanamine
CID 153544349
2,2-dimethyl-1,4-di(propan-2-yl)piperazine;N,N-dimethyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;1,4-di(propan-2-yl)piperazine;bis(N,1-di(propan-2-yl)piperidin-3-amine);N-methyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;3-methyl-3-(2-methylpropyl)-1-propan-2-ylpyrrolidine;4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 157250433
Bis(1,4-ditert-butylpiperidine);bis(2,5-ditert-butylpiperidine);tris(1,3-ditert-butylpyrrolidine)
CID 157401925
1-Tert-butyl-4-(1-methylpyrrolidin-2-yl)piperidine;1-tert-butyl-4-piperidin-1-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine
CID 157739740
1-Tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-(5,5-dimethylhexyl)pyrrolidine
CID 157814677
(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;(3R)-1-tert-butylpyrrolidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
CID 158059156

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine (CID 158421165) is 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine is CC(C)(C)N1CCC(C2CCCN2)CC1.CC(C)(C)N1CCC(C2CCNCC2)CC1.CC(C)(C)N1CCC(N2CCCC2)C1.
What is the InChIKey of 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is HAMUZOCMIYYFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2.C13H26N2.C12H24N2/c1-14(2,3)16-10-6-13(7-11-16)12-4-8-15-9-5-12;1-13(2,3)15-9-6-11(7-10-15)12-5-4-8-14-12;1-12(2,3)14-9-6-11(10-14)13-7-4-5-8-13/h12-13,15H,4-11H2,1-3H3;11-12,14H,4-10H2,1-3H3;11H,4-10H2,1-3H3.
What are the key properties of 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine?
1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 631.10 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 158421165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).