8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

C31H61N5 — CID 157253225

IUPAC8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)C1C[C@H]2CC[C@@H](C1)N2C.CC(C)N1C2CC1CN(C)C2.CN1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/C11H22N2.C11H21N.C9H18N2/c1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-8(2)9-6-10-4-5-11(7-9)12(10)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h9-10H,5-8H2,1-4H3;8-11H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3/t;9?,10-,11+;
InChIKeyAWORAUJXOZZAGW-BUEJFQJKSA-N
MW503.86 g/mol
LogP4.86
Rot. Bonds2

About 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 157253225) has the molecular formula C31H61N5 and a molecular weight of 503.86 g/mol. Its IUPAC name is 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID157253225
Molecular FormulaC31H61N5
Molecular Weight503.86 g/mol
Exact Mass503.49
IUPAC Name8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)C1C[C@H]2CC[C@@H](C1)N2C.CC(C)N1C2CC1CN(C)C2.CN1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/C11H22N2.C11H21N.C9H18N2/c1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-8(2)9-6-10-4-5-11(7-9)12(10)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h9-10H,5-8H2,1-4H3;8-11H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3/t;9?,10-,11+;
InChIKeyAWORAUJXOZZAGW-BUEJFQJKSA-N
XLogP4.86
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.86
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

2,2-Dimethyl-1,4-di(propan-2-yl)piperazine;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;1,4-di(propan-2-yl)piperazine
CID 158562511
2,3-Dimethylpentane;8-methyl-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane;1-methyl-2-(2-methylpropyl)piperidine;1-methyl-3-(2-methylpropyl)piperidine;1-methyl-4-(2-methylpropyl)piperidine;1-methyl-3-(2-methylpropyl)pyrrolidine;bis(2-methylpentane)
CID 158695141
3,5-Dimethyl-1-propan-2-ylpiperidine;1,3-di(propan-2-yl)piperidine;bis(4-ethyl-1-propan-2-ylpiperidine);3-ethyl-1-propan-2-ylpyrrolidine;methane;3-methyl-1-propan-2-ylpiperidine;bis(4-methyl-1-propan-2-ylpiperidine);3-(2-methylpropyl)-1-propan-2-ylpiperidine;1-propan-2-ylazepane;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-yl-4-propylpiperidine;1-propan-2-ylpyrrolidine
CID 159988029
8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 160009181
6-Methyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;3-methyl-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;1-methyl-4-propan-2-ylpiperazine;1-methyl-3-propan-2-ylpyrrolidine
CID 163476945

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (CID 157253225) is 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is CC(C)C1C[C@H]2CC[C@@H](C1)N2C.CC(C)N1C2CC1CN(C)C2.CN1CC2CCC(C1)N2C(C)(C)C.
What is the InChIKey of 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is AWORAUJXOZZAGW-BUEJFQJKSA-N. The full InChI is InChI=1S/C11H22N2.C11H21N.C9H18N2/c1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-8(2)9-6-10-4-5-11(7-9)12(10)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h9-10H,5-8H2,1-4H3;8-11H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3/t;9?,10-,11+;.
What are the key properties of 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 503.86 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1R,5S)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 157253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).