1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane

C50H106N4 — CID 159882781

IUPAC1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
SMILESCC.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1
InChIInChI=1S/C13H27N.2C12H25N.C11H23N.C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-2/h11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;1-2H3
InChIKeyNTSVQVGPSVFLNT-UHFFFAOYSA-N
MW763.43 g/mol
LogP13.78
Rot. Bonds

About 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane

1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane (PubChem CID 159882781) has the molecular formula C50H106N4 and a molecular weight of 763.43 g/mol. Its IUPAC name is 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane.

Molecular Properties

Compound Name1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
PubChem CID159882781
Molecular FormulaC50H106N4
Molecular Weight763.43 g/mol
Exact Mass762.84
IUPAC Name1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
SMILESCC.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1
InChIInChI=1S/C13H27N.2C12H25N.C11H23N.C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-2/h11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;1-2H3
InChIKeyNTSVQVGPSVFLNT-UHFFFAOYSA-N
XLogP13.78
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.43
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-[1-[1-[2-(1-Propan-2-ylazetidin-3-yl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]piperidine
CID 124196932
2-[2,4-Dimethyl-4-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)pentan-2-yl]-8-methyl-2,8-diazaspiro[4.5]decane
CID 129149576
4-[2-(Azetidin-1-yl)propan-2-yl]-1-[1-(1-propan-2-ylpyrrolidin-3-yl)propan-2-yl]piperidine
CID 130223859
2-[2,5-Dimethyl-5-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)hexan-2-yl]-8-methyl-2,8-diazaspiro[4.5]decane
CID 146201435
2-Tert-butyl-5-(1-tert-butyl-4-propan-2-ylpiperazin-2-yl)-7-propan-2-yl-2,7-diazaspiro[3.4]octane
CID 148215590
1,3-Di(propan-2-yl)azetidine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 157370694
bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 157462762
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane
CID 157465865
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 157557675
2-Tert-butyl-1-(2,2-dimethylpropyl)pyrrolidine;4-tert-butyl-1-(2-methylpropyl)piperidine;2-tert-butyl-1-(2-methylpropyl)pyrrolidine
CID 157560394
1,3-Ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
CID 158037935
2,6-Di(propan-2-yl)-2-azaspiro[3.3]heptane;1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 158068005

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
The IUPAC name of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane (CID 159882781) is 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane.
What is the SMILES notation for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
The canonical SMILES for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane is CC.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
The InChIKey is NTSVQVGPSVFLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.2C12H25N.C11H23N.C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-2/h11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;1-2H3.
What are the key properties of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane has a molecular weight of 763.43 g/mol, XLogP of 13.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane is sourced from PubChem (CID 159882781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).