1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine

C71H146N12O — CID 158818969

IUPAC1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CC2CC1CN2.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCC1CN2.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1
InChIInChI=1S/2C10H20N2.C10H19NO.C9H18N2.C9H19N.C8H18N2.C8H17N.C7H15N/c1-10(2,3)12-7-8-4-5-9(12)6-11-8;1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-9(2,3)11-6-7-4-8(11)5-10-7;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8/h2*8-9,11H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;4-8H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyIVPXCAIAIMYQQO-UHFFFAOYSA-N
MW1184.03 g/mol
LogP11.25
Rot. Bonds

About 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine

1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine (PubChem CID 158818969) has the molecular formula C71H146N12O and a molecular weight of 1184.03 g/mol. Its IUPAC name is 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
PubChem CID158818969
Molecular FormulaC71H146N12O
Molecular Weight1184.03 g/mol
Exact Mass1183.17
IUPAC Name1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CC2CC1CN2.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCC1CN2.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1
InChIInChI=1S/2C10H20N2.C10H19NO.C9H18N2.C9H19N.C8H18N2.C8H17N.C7H15N/c1-10(2,3)12-7-8-4-5-9(12)6-11-8;1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-9(2,3)11-6-7-4-8(11)5-10-7;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8/h2*8-9,11H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;4-8H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyIVPXCAIAIMYQQO-UHFFFAOYSA-N
XLogP11.25
TPSA83.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.03
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine with MolForge

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Related Compounds

(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 170265964
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
1-tert-butyl-1,4,8,11-tetrazacyclotetradecane
CID 155077597
4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butylpiperidine;4-tert-butylpiperidine
CID 167711210
1-tert-butylpiperidine;4-tert-butylpiperidine
CID 161268156
3-(6-methylpiperidin-3-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66393277
1-tert-butylazepane;1-tert-butylazetidine;1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine;1-tert-butylpiperidine;propane;1-propan-2-ylpyrrolidine
CID 159843744
ethane;(1S,4S)-2-[4-(1-ethylpiperidin-4-yl)-2,4-dimethylpentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 142307671
1-tert-butylpiperazine;ethane;methane
CID 161367706
3-tert-butyl-6-oxa-3-azabicyclo[3.1.1]heptane;5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;ethane;5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
CID 167672062
2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane
CID 159193504
1,6-ditert-butyl-1,6-diazacycloundecane
CID 90712737

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine?
The IUPAC name of 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine (CID 158818969) is 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine.
What is the SMILES notation for 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine?
The canonical SMILES for 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine is CC(C)(C)N1CC2CC1CN2.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCC1CN2.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1.
What is the InChIKey of 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine?
The InChIKey is IVPXCAIAIMYQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20N2.C10H19NO.C9H18N2.C9H19N.C8H18N2.C8H17N.C7H15N/c1-10(2,3)12-7-8-4-5-9(12)6-11-8;1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-9(2,3)11-6-7-4-8(11)5-10-7;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8/h2*8-9,11H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;4-8H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3.
What are the key properties of 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine?
1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine has a molecular weight of 1184.03 g/mol, XLogP of 11.25, 0 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine is sourced from PubChem (CID 158818969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).