bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane

C67H148N6 — CID 167673709

IUPACbis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.C[C@@H]1CCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C13H27N.C12H25N.2C9H19N.2C8H17N.4C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-10(2)13-8-6-11(7-9-13)12(3,4)5;2*1-8-5-6-10(7-8)9(2,3)4;2*1-7-5-9(6-7)8(2,3)4;4*1-2/h11H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3;2*8H,5-7H2,1-4H3;2*7H,5-6H2,1-4H3;4*1-2H3/t;;2*8-;;;;;;/m..10....../s1
InChIKeyUMUJSKPTLVYTRE-YVKJMFSBSA-N
MW1037.96 g/mol
LogP18.53
Rot. Bonds1

About bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane

bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane (PubChem CID 167673709) has the molecular formula C67H148N6 and a molecular weight of 1037.96 g/mol. Its IUPAC name is bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane.

Molecular Properties

Compound Namebis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane
PubChem CID167673709
Molecular FormulaC67H148N6
Molecular Weight1037.96 g/mol
Exact Mass1037.18
IUPAC Namebis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.C[C@@H]1CCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C13H27N.C12H25N.2C9H19N.2C8H17N.4C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-10(2)13-8-6-11(7-9-13)12(3,4)5;2*1-8-5-6-10(7-8)9(2,3)4;2*1-7-5-9(6-7)8(2,3)4;4*1-2/h11H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3;2*8H,5-7H2,1-4H3;2*7H,5-6H2,1-4H3;4*1-2H3/t;;2*8-;;;;;;/m..10....../s1
InChIKeyUMUJSKPTLVYTRE-YVKJMFSBSA-N
XLogP18.53
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.96
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane with MolForge

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Related Compounds

bis(1-tert-butyl-3-methylazetidine);bis(3-tert-butyl-1-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 167612947
(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane
CID 165073914
1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
ethane;3-methyl-1-propan-2-ylpyrrolidine
CID 156888189
(3S)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butylpyrrolidin-3-amine
CID 159904713
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
2-tert-butyl-7-propan-2-yl-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 156551467
1-tert-butyl-4-[2,5-dimethyl-5-(1-propan-2-ylpiperidin-4-yl)hexan-2-yl]piperazine
CID 138623766
1-tert-butylazepane;1-tert-butylazetidine;tert-butylcyclopentane;1-tert-butylpiperidine;ethane
CID 159819553
1-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]-4-propan-2-ylpiperazine
CID 146520434
ethane;4-methyl-1-propan-2-ylazepane
CID 144749711
1-methyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpyrrolidine
CID 170616803

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane?
The IUPAC name of bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane (CID 167673709) is bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane.
What is the SMILES notation for bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane?
The canonical SMILES for bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane is CC.CC.CC.CC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.C[C@@H]1CCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C1.
What is the InChIKey of bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane?
The InChIKey is UMUJSKPTLVYTRE-YVKJMFSBSA-N. The full InChI is InChI=1S/C13H27N.C12H25N.2C9H19N.2C8H17N.4C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-10(2)13-8-6-11(7-9-13)12(3,4)5;2*1-8-5-6-10(7-8)9(2,3)4;2*1-7-5-9(6-7)8(2,3)4;4*1-2/h11H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3;2*8H,5-7H2,1-4H3;2*7H,5-6H2,1-4H3;4*1-2H3/t;;2*8-;;;;;;/m..10....../s1.
What are the key properties of bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane?
bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane has a molecular weight of 1037.96 g/mol, XLogP of 18.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;4-tert-butyl-1-propan-2-ylpiperidine;1,4-ditert-butylpiperidine;ethane is sourced from PubChem (CID 167673709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).