bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane

C54H118N6 — CID 159133446

IUPACbis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane
SMILESCC.CC.CN1CCC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.CN1CC[C@@H](C(C)(C)C)C1.C[C@@H]1CCN(C)C1.C[C@H]1CCN(C)C1
InChIInChI=1S/2C10H21N.2C9H19N.2C6H13N.2C2H6/c2*1-10(2,3)9-5-7-11(4)8-6-9;2*1-9(2,3)8-5-6-10(4)7-8;2*1-6-3-4-7(2)5-6;2*1-2/h2*9H,5-8H2,1-4H3;2*8H,5-7H2,1-4H3;2*6H,3-5H2,1-2H3;2*1-2H3/t;;8-;;2*6-;;/m..1.10../s1
InChIKeyKHEKIHUFXFXBIY-QRHSXBCVSA-N
MW851.58 g/mol
LogP12.69
Rot. Bonds

About bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane

bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane (PubChem CID 159133446) has the molecular formula C54H118N6 and a molecular weight of 851.58 g/mol. Its IUPAC name is bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane.

Molecular Properties

Compound Namebis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane
PubChem CID159133446
Molecular FormulaC54H118N6
Molecular Weight851.58 g/mol
Exact Mass850.94
IUPAC Namebis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane
SMILESCC.CC.CN1CCC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.CN1CC[C@@H](C(C)(C)C)C1.C[C@@H]1CCN(C)C1.C[C@H]1CCN(C)C1
InChIInChI=1S/2C10H21N.2C9H19N.2C6H13N.2C2H6/c2*1-10(2,3)9-5-7-11(4)8-6-9;2*1-9(2,3)8-5-6-10(4)7-8;2*1-6-3-4-7(2)5-6;2*1-2/h2*9H,5-8H2,1-4H3;2*8H,5-7H2,1-4H3;2*6H,3-5H2,1-2H3;2*1-2H3/t;;8-;;2*6-;;/m..1.10../s1
InChIKeyKHEKIHUFXFXBIY-QRHSXBCVSA-N
XLogP12.69
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.58
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(1,4-ditert-butylpiperidine);bis(1,3-ditert-butylpyrrolidine)
CID 158109113
2-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine;2-tert-butyl-1-methylpyrrolidine;3-tert-butyl-1-methylpyrrolidine;(2R)-1,2-dimethylpyrrolidine;(2S)-1,2-dimethylpyrrolidine;ethane
CID 158594450
Bis(2,8-bis(2-methylpropyl)-2,8-diazaspiro[4.5]decane);ethane
CID 158874676
4-Tert-butyl-1-ethylpiperidine;3-tert-butyl-1-ethylpyrrolidine;3-tert-butyl-1-methylpyrrolidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine
CID 160362935
2-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;2-tert-butyl-1-methylpyrrolidine;3-tert-butyl-1-methylpyrrolidine;(2R)-1,2-dimethylpyrrolidine;(2S)-1,2-dimethylpyrrolidine;ethane
CID 161077356
4-Tert-butyl-1-ethylpiperidine;3-tert-butyl-1-ethylpyrrolidine;3-tert-butyl-1-methylpyrrolidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane
CID 161744087
2,6-Dimethyl-2-azaspiro[3.3]heptane;2,8-dimethyl-2,8-diazaspiro[4.5]decane;2,9-dimethyl-2,9-diazaspiro[4.5]decane;2,7-dimethyl-2,7-diazaspiro[4.4]nonane
CID 165001910
Ethane;1-(1-methylpiperidin-4-yl)-7-propan-2-yl-1,7-diazaspiro[4.4]nonane;7-methyl-2-(1-propan-2-ylpiperidin-4-yl)-2,7-diazaspiro[4.4]nonane
CID 172297723

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane?
The IUPAC name of bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane (CID 159133446) is bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane.
What is the SMILES notation for bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane?
The canonical SMILES for bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane is CC.CC.CN1CCC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.CN1CC[C@@H](C(C)(C)C)C1.C[C@@H]1CCN(C)C1.C[C@H]1CCN(C)C1.
What is the InChIKey of bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane?
The InChIKey is KHEKIHUFXFXBIY-QRHSXBCVSA-N. The full InChI is InChI=1S/2C10H21N.2C9H19N.2C6H13N.2C2H6/c2*1-10(2,3)9-5-7-11(4)8-6-9;2*1-9(2,3)8-5-6-10(4)7-8;2*1-6-3-4-7(2)5-6;2*1-2/h2*9H,5-8H2,1-4H3;2*8H,5-7H2,1-4H3;2*6H,3-5H2,1-2H3;2*1-2H3/t;;8-;;2*6-;;/m..1.10../s1.
What are the key properties of bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane?
bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane has a molecular weight of 851.58 g/mol, XLogP of 12.69, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-1-methylpiperidine);3-tert-butyl-1-methylpyrrolidine;(3S)-3-tert-butyl-1-methylpyrrolidine;(3R)-1,3-dimethylpyrrolidine;(3S)-1,3-dimethylpyrrolidine;ethane is sourced from PubChem (CID 159133446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).