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

C64H139N7 — CID 158594450

IUPAC2-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
SMILESCC.CC.CN1CCC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1.CN1CCCC(C(C)(C)C)C1.CN1CCCC1C(C)(C)C.CN1CCCCC1C(C)(C)C.C[C@@H]1CCCN1C.C[C@H]1CCCN1C
InChIInChI=1S/3C10H21N.2C9H19N.2C6H13N.2C2H6/c1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9;1-10(2,3)9-7-5-6-8-11(9)4;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)8-6-5-7-10(8)4;2*1-6-4-3-5-7(6)2;2*1-2/h3*9H,5-8H2,1-4H3;2*8H,5-7H2,1-4H3;2*6H,3-5H2,1-2H3;2*1-2H3/t;;;;;2*6-;;/m.....10../s1
InChIKeyHUVSPTILBJLDBD-BYMDRAAISA-N
MW1006.86 g/mol
LogP15.63
Rot. Bonds

About 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

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 (PubChem CID 158594450) has the molecular formula C64H139N7 and a molecular weight of 1006.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158594450
Molecular FormulaC64H139N7
Molecular Weight1006.86 g/mol
Exact Mass1006.11
IUPAC Name2-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
SMILESCC.CC.CN1CCC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1.CN1CCCC(C(C)(C)C)C1.CN1CCCC1C(C)(C)C.CN1CCCCC1C(C)(C)C.C[C@@H]1CCCN1C.C[C@H]1CCCN1C
InChIInChI=1S/3C10H21N.2C9H19N.2C6H13N.2C2H6/c1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9;1-10(2,3)9-7-5-6-8-11(9)4;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)8-6-5-7-10(8)4;2*1-6-4-3-5-7(6)2;2*1-2/h3*9H,5-8H2,1-4H3;2*8H,5-7H2,1-4H3;2*6H,3-5H2,1-2H3;2*1-2H3/t;;;;;2*6-;;/m.....10../s1
InChIKeyHUVSPTILBJLDBD-BYMDRAAISA-N
XLogP15.63
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.86
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CN1CCC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)CC1.CN1CCCC(C(C)(C)C)C1.CN1CCCC1C(C)(C)C.CN1CCCCC1C(C)(C)C.C[C@@H]1CCCN1C.C[C@H]1CCCN1C.
What is the InChIKey of 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?
The InChIKey is HUVSPTILBJLDBD-BYMDRAAISA-N. The full InChI is InChI=1S/3C10H21N.2C9H19N.2C6H13N.2C2H6/c1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9;1-10(2,3)9-7-5-6-8-11(9)4;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)8-6-5-7-10(8)4;2*1-6-4-3-5-7(6)2;2*1-2/h3*9H,5-8H2,1-4H3;2*8H,5-7H2,1-4H3;2*6H,3-5H2,1-2H3;2*1-2H3/t;;;;;2*6-;;/m.....10../s1.
What are the key properties of 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?
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 has a molecular weight of 1006.86 g/mol, XLogP of 15.63, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158594450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).