6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane

C45H97N5 — CID 161176407

IUPAC6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane
SMILESC.C.CC(C)(C)C1CC2CNC1C2.CC(C)(C)C1CCCNC1.CC(C)(C)C1CCNC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CNC1
InChIInChI=1S/C10H19N.2C9H19N.C8H17N.C7H15N.2CH4/c1-10(2,3)8-4-7-5-9(8)11-6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6;;/h7-9,11H,4-6H2,1-3H3;2*8,10H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;6,8H,4-5H2,1-3H3;2*1H4
InChIKeyURWHRRSHPFOJOV-UHFFFAOYSA-N
MW708.31 g/mol
LogP10.26
Rot. Bonds

About 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane

6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane (PubChem CID 161176407) has the molecular formula C45H97N5 and a molecular weight of 708.31 g/mol. Its IUPAC name is 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane.

Molecular Properties

Compound Name6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane
PubChem CID161176407
Molecular FormulaC45H97N5
Molecular Weight708.31 g/mol
Exact Mass707.77
IUPAC Name6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane
SMILESC.C.CC(C)(C)C1CC2CNC1C2.CC(C)(C)C1CCCNC1.CC(C)(C)C1CCNC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CNC1
InChIInChI=1S/C10H19N.2C9H19N.C8H17N.C7H15N.2CH4/c1-10(2,3)8-4-7-5-9(8)11-6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6;;/h7-9,11H,4-6H2,1-3H3;2*8,10H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;6,8H,4-5H2,1-3H3;2*1H4
InChIKeyURWHRRSHPFOJOV-UHFFFAOYSA-N
XLogP10.26
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.31
LogP ≤ 510.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane with MolForge

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Related Compounds

2-Tert-butylazetidine;3-tert-butylazetidine;2-tert-butylpiperidine;3-tert-butylpiperidine;4-tert-butylpiperidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine
CID 158263077
2,2-Di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;4,4-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)pyrrolidine;3,3-di(propan-2-yl)pyrrolidine
CID 163484807
8-Methyl-3-(2-methyl-2,9-diazaspiro[4.5]decan-7-yl)-6-(2-methyl-2,7-diazaspiro[3.5]nonan-6-yl)-2,8-diazaspiro[4.5]decane
CID 163488420
Azane;2-tert-butylpiperidine;1,3-ditert-butylazetidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;2-methylpropane
CID 165019313

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane?
The IUPAC name of 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane (CID 161176407) is 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane.
What is the SMILES notation for 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane?
The canonical SMILES for 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane is C.C.CC(C)(C)C1CC2CNC1C2.CC(C)(C)C1CCCNC1.CC(C)(C)C1CCNC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CNC1.
What is the InChIKey of 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane?
The InChIKey is URWHRRSHPFOJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.2C9H19N.C8H17N.C7H15N.2CH4/c1-10(2,3)8-4-7-5-9(8)11-6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6;;/h7-9,11H,4-6H2,1-3H3;2*8,10H,4-7H2,1-3H3;7,9H,4-6H2,1-3H3;6,8H,4-5H2,1-3H3;2*1H4.
What are the key properties of 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane?
6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane has a molecular weight of 708.31 g/mol, XLogP of 10.26, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butylazetidine;3-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butylpyrrolidine;methane is sourced from PubChem (CID 161176407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).