3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine

C23H46N2 — CID 126725527

IUPAC3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine
SMILESCC(C)(C)C1CCN(C(C)(C)CCC(C)(C)C2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C23H46N2/c1-20(2,3)18-11-14-24(15-18)23(9,10)13-12-22(7,8)19-16-25(17-19)21(4,5)6/h18-19H,11-17H2,1-10H3
InChIKeyHYGIYKLVHKZYIO-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.67
Rot. Bonds5

About 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine

3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine (PubChem CID 126725527) has the molecular formula C23H46N2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine.

Molecular Properties

Compound Name3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine
PubChem CID126725527
Molecular FormulaC23H46N2
Molecular Weight350.64 g/mol
Exact Mass350.37
IUPAC Name3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine
SMILESCC(C)(C)C1CCN(C(C)(C)CCC(C)(C)C2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C23H46N2/c1-20(2,3)18-11-14-24(15-18)23(9,10)13-12-22(7,8)19-16-25(17-19)21(4,5)6/h18-19H,11-17H2,1-10H3
InChIKeyHYGIYKLVHKZYIO-UHFFFAOYSA-N
XLogP5.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-(2-methylbutan-2-yl)pyrrolidine
CID 155259857
9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane
CID 166996422
1-tert-butyl-4-[2,5-dimethyl-5-(1-propan-2-ylpiperidin-4-yl)hexan-2-yl]piperazine
CID 138623766
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
1,3-ditert-butylpiperidine;methane
CID 157116364
1,3,5-tritert-butylpiperidine
CID 118013533
2-tert-butyl-7-[5-(2-tert-butyl-2-azaspiro[3.5]nonan-7-yl)-2,5-dimethylhexan-2-yl]-7-azaspiro[3.5]nonane
CID 170068685
2-[(3R)-1-tert-butylpyrrolidin-3-yl]propan-2-ol
CID 177116525
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 156551026
(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane
CID 165073914
(3R)-3-tert-butyl-1-iodopyrrolidine
CID 139520249

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine?
The IUPAC name of 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine (CID 126725527) is 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine.
What is the SMILES notation for 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine?
The canonical SMILES for 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine is CC(C)(C)C1CCN(C(C)(C)CCC(C)(C)C2CN(C(C)(C)C)C2)C1.
What is the InChIKey of 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine?
The InChIKey is HYGIYKLVHKZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2/c1-20(2,3)18-11-14-24(15-18)23(9,10)13-12-22(7,8)19-16-25(17-19)21(4,5)6/h18-19H,11-17H2,1-10H3.
What are the key properties of 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine?
3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine has a molecular weight of 350.64 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine is sourced from PubChem (CID 126725527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).