1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine

C63H131N5 — CID 159835138

IUPAC1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/3C13H27N.2C12H25N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h3*11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3
InChIKeyNNYWVHGLTHVPKM-UHFFFAOYSA-N
MW958.78 g/mol
LogP17.22
Rot. Bonds

About 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine

1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine (PubChem CID 159835138) has the molecular formula C63H131N5 and a molecular weight of 958.78 g/mol. Its IUPAC name is 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine.

Molecular Properties

Compound Name1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine
PubChem CID159835138
Molecular FormulaC63H131N5
Molecular Weight958.78 g/mol
Exact Mass958.04
IUPAC Name1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/3C13H27N.2C12H25N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h3*11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3
InChIKeyNNYWVHGLTHVPKM-UHFFFAOYSA-N
XLogP17.22
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.78
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

5-[2-(dimethylamino)ethyl]-4-[3-(dimethylamino)propyl]-1-N,1-N,4-N,4-N,8-N,8-N-hexaethyl-6-[(1-methylpiperidin-3-yl)methyl]-6-[4-(1-methylpyrrolidin-2-yl)butan-2-yl]-5-(3-piperidin-1-ylpropyl)octane-1,4,8-triamine
CID 91463334
10-(2,8-Dimethyl-2,8-diazaspiro[4.5]decan-4-yl)-9-methyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecane
CID 91538992
8-[2-(9-Ethyl-2,9-diazaspiro[4.5]decan-2-yl)propyl]-9-methyl-2-propan-2-yl-2,9-diazaspiro[4.5]decane
CID 134510565
2-[2-[6-(3-Azabicyclo[3.1.0]hexan-3-ylmethyl)-2-azabicyclo[3.1.0]hexan-2-yl]propyl]-5-propan-2-yl-5-azaspiro[2.5]octane
CID 135197149
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
4-[2-(1,3-Dimethylpyrrolidin-3-yl)-2,3,5,6-tetramethyl-6-[1-(2-methylpropyl)piperidin-4-yl]-5-(1-propan-2-ylpiperidin-4-yl)heptan-3-yl]-1,4-dimethylpiperidine
CID 138751927
1,9-Di(propan-2-yl)-2-[2-(2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)propan-2-yl]-1,9-diazaspiro[4.5]decane
CID 139299186
(1S,4S)-2-tert-butyl-5-[4-[1-(2,3-dimethylbutan-2-yl)piperidin-4-yl]-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;propane
CID 142367630
(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane
CID 142368420
4-(2,3-Dimethylbutan-2-yl)-1-[2,4-dimethyl-4-(1-methylpiperidin-4-yl)pentan-2-yl]piperidine;ethane;methane;4-(2,3,3-trimethylpentan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)piperidine
CID 142368533
(1S,4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane
CID 142386098
(1S,4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 142386099

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine?
The IUPAC name of 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine (CID 159835138) is 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine.
What is the SMILES notation for 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine?
The canonical SMILES for 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine is CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine?
The InChIKey is NNYWVHGLTHVPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H27N.2C12H25N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h3*11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3.
What are the key properties of 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine?
1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine has a molecular weight of 958.78 g/mol, XLogP of 17.22, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine is sourced from PubChem (CID 159835138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).