(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane

C48H102N4 — CID 165073914

IUPAC(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane
SMILESCC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.C[C@@H]1CCC(C(C)(C)C)C1
InChIInChI=1S/C13H27N.C12H26N2.C11H23N.C10H20.C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-8-5-6-9(7-8)10(2,3)4;1-2/h11H,7-10H2,1-6H3;7-10H2,1-6H3;9H,7-8H2,1-6H3;8-9H,5-7H2,1-4H3;1-2H3/t;;;8-,9?;/m...1./s1
InChIKeyTZJSJYITHQHRQA-BSBSWTTGSA-N
MW735.37 g/mol
LogP13.00
Rot. Bonds

About (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane

(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane (PubChem CID 165073914) has the molecular formula C48H102N4 and a molecular weight of 735.37 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane
PubChem CID165073914
Molecular FormulaC48H102N4
Molecular Weight735.37 g/mol
Exact Mass734.81
IUPAC Name(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane
SMILESCC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.C[C@@H]1CCC(C(C)(C)C)C1
InChIInChI=1S/C13H27N.C12H26N2.C11H23N.C10H20.C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-8-5-6-9(7-8)10(2,3)4;1-2/h11H,7-10H2,1-6H3;7-10H2,1-6H3;9H,7-8H2,1-6H3;8-9H,5-7H2,1-4H3;1-2H3/t;;;8-,9?;/m...1./s1
InChIKeyTZJSJYITHQHRQA-BSBSWTTGSA-N
XLogP13.00
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.37
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
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
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
1,3,5-tritert-butylpiperidine
CID 118013533
1-tert-butylazepane;1-tert-butylazetidine;tert-butylcyclopentane;1-tert-butylpiperidine;ethane
CID 159819553
1-tert-butyl-4-(1-tert-butylpyrrolidin-3-yl)sulfonylpiperazine
CID 153452685
1-tert-butyl-4-methylcyclohexane;ethane;methane
CID 143180692
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166559649
1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]piperazine
CID 134335583
1-tert-butyl-3-[2-(3-tert-butylazetidin-1-yl)propan-2-yl]azetidine
CID 170019635

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane?
The IUPAC name of (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane (CID 165073914) is (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane.
What is the SMILES notation for (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane?
The canonical SMILES for (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane is CC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.C[C@@H]1CCC(C(C)(C)C)C1.
What is the InChIKey of (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane?
The InChIKey is TZJSJYITHQHRQA-BSBSWTTGSA-N. The full InChI is InChI=1S/C13H27N.C12H26N2.C11H23N.C10H20.C2H6/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-8-5-6-9(7-8)10(2,3)4;1-2/h11H,7-10H2,1-6H3;7-10H2,1-6H3;9H,7-8H2,1-6H3;8-9H,5-7H2,1-4H3;1-2H3/t;;;8-,9?;/m...1./s1.
What are the key properties of (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane?
(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane has a molecular weight of 735.37 g/mol, XLogP of 13.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane is sourced from PubChem (CID 165073914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).