(2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine

C44H97N5 — CID 157227249

IUPAC(2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine
SMILESCC.CC.CC.CC(C)(C)C[C@@H]1CCCCN1.CC(C)(C)C[C@@H]1CCNC1.CC1CCNC1.C[C@@H]1CCCNC1.C[C@H]1CN2CCC1CC2
InChIInChI=1S/C10H21N.C9H19N.C8H15N.C6H13N.C5H11N.3C2H6/c1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)6-8-4-5-10-7-8;1-7-6-9-4-2-8(7)3-5-9;1-6-3-2-4-7-5-6;1-5-2-3-6-4-5;3*1-2/h9,11H,4-8H2,1-3H3;8,10H,4-7H2,1-3H3;7-8H,2-6H2,1H3;6-7H,2-5H2,1H3;5-6H,2-4H2,1H3;3*1-2H3/t9-;8-;7-;6-;;;;/m0001..../s1
InChIKeyATRKEKCLIWAMGQ-RCQRHXSFSA-N
MW696.29 g/mol
LogP10.65
Rot. Bonds2

About (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine

(2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine (PubChem CID 157227249) has the molecular formula C44H97N5 and a molecular weight of 696.29 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine
PubChem CID157227249
Molecular FormulaC44H97N5
Molecular Weight696.29 g/mol
Exact Mass695.77
IUPAC Name(2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine
SMILESCC.CC.CC.CC(C)(C)C[C@@H]1CCCCN1.CC(C)(C)C[C@@H]1CCNC1.CC1CCNC1.C[C@@H]1CCCNC1.C[C@H]1CN2CCC1CC2
InChIInChI=1S/C10H21N.C9H19N.C8H15N.C6H13N.C5H11N.3C2H6/c1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)6-8-4-5-10-7-8;1-7-6-9-4-2-8(7)3-5-9;1-6-3-2-4-7-5-6;1-5-2-3-6-4-5;3*1-2/h9,11H,4-8H2,1-3H3;8,10H,4-7H2,1-3H3;7-8H,2-6H2,1H3;6-7H,2-5H2,1H3;5-6H,2-4H2,1H3;3*1-2H3/t9-;8-;7-;6-;;;;/m0001..../s1
InChIKeyATRKEKCLIWAMGQ-RCQRHXSFSA-N
XLogP10.65
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.29
LogP ≤ 510.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,3,4-Tetrakis(1-ethylpiperidin-4-yl)-3-[1-(2-methylpropyl)piperidin-4-yl]-5-piperidin-4-yl-5-(2-piperidin-1-ylethyl)-1-propan-2-ylpiperidine
CID 91801630
3-Ethyl-5-(8-propan-2-yl-2,8-diazaspiro[4.5]decan-6-yl)-3,9-diazaspiro[5.5]undecane
CID 126748039
7-[8-[5-(1,8-Diazaspiro[4.5]decan-8-yl)-2,5-dimethylhexan-2-yl]-2,8-diazaspiro[4.5]decan-6-yl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 137508378
3,3,3-Tris(1-piperidin-4-ylpiperidin-3-yl)propan-1-amine;hydrochloride
CID 142779687
(5R)-2,2-dimethyl-5-propan-2-ylpiperidine;(5R)-3,3-dimethyl-5-propan-2-ylpiperidine;(2S,5R)-2-methyl-5-propan-2-ylpiperidine;(3R,5R)-3-methyl-5-propan-2-ylpiperidine;(3S,5R)-3-methyl-5-propan-2-ylpiperidine
CID 157231117
N,3-dimethyl-N-propan-2-ylbutan-1-amine;N,4-di(propan-2-yl)cyclohexan-1-amine;1,3-di(propan-2-yl)piperidine;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine;3-methyl-N-propan-2-ylbutan-1-amine
CID 157259153
Bis(1,4-ditert-butylpiperidine);bis(2,5-ditert-butylpiperidine);tris(1,3-ditert-butylpyrrolidine)
CID 157401925
(3S)-1-tert-butyl-3-methylpiperidine;N,3-dimethyl-N-propan-2-ylbutan-1-amine;N,4-di(propan-2-yl)cyclohexan-1-amine;1,3-di(propan-2-yl)piperidine;bis(1,4-di(propan-2-yl)piperidine);(3S)-1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;3-methyl-N-propan-2-ylbutan-1-amine;2-(2-methylpropyl)-1-propan-2-ylpyrrolidine
CID 157426798
1-Azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;2,5-diazabicyclo[2.2.1]heptane;ethane
CID 157685174
(3R,5S)-3,5-diethyl-1-(5-methylhexyl)piperidine;(3R,5S)-3,5-dimethyl-1-(5-methylhexyl)piperidine;4-(3,5-dimethylpiperidin-1-yl)-N-propan-2-ylbutan-1-amine;1-(5-methylhexyl)-3-(2-methylpropyl)piperidine;1-(5-methylhexyl)-3-propan-2-ylpiperidine;3-methyl-1-(5-methylhexyl)piperidine;3,3,5,5-tetramethyl-1-(5-methylhexyl)piperidine
CID 157720755
1-Tert-butyl-4-(1-methylpyrrolidin-2-yl)piperidine;1-tert-butyl-4-piperidin-1-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine
CID 157739740
1-Tert-butyl-4-piperidin-4-ylpiperidine;1-tert-butyl-4-pyrrolidin-2-ylpiperidine;1-(5,5-dimethylhexyl)pyrrolidine
CID 157814677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine?
The IUPAC name of (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine (CID 157227249) is (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine?
The canonical SMILES for (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine is CC.CC.CC.CC(C)(C)C[C@@H]1CCCCN1.CC(C)(C)C[C@@H]1CCNC1.CC1CCNC1.C[C@@H]1CCCNC1.C[C@H]1CN2CCC1CC2.
What is the InChIKey of (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine?
The InChIKey is ATRKEKCLIWAMGQ-RCQRHXSFSA-N. The full InChI is InChI=1S/C10H21N.C9H19N.C8H15N.C6H13N.C5H11N.3C2H6/c1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)6-8-4-5-10-7-8;1-7-6-9-4-2-8(7)3-5-9;1-6-3-2-4-7-5-6;1-5-2-3-6-4-5;3*1-2/h9,11H,4-8H2,1-3H3;8,10H,4-7H2,1-3H3;7-8H,2-6H2,1H3;6-7H,2-5H2,1H3;5-6H,2-4H2,1H3;3*1-2H3/t9-;8-;7-;6-;;;;/m0001..../s1.
What are the key properties of (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine?
(2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine has a molecular weight of 696.29 g/mol, XLogP of 10.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropyl)piperidine;(3R)-3-(2,2-dimethylpropyl)pyrrolidine;ethane;(3R)-3-methyl-1-azabicyclo[2.2.2]octane;(3R)-3-methylpiperidine;3-methylpyrrolidine is sourced from PubChem (CID 157227249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).