(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane

C22H42N2 — CID 157364347

IUPAC(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
SMILESCN1C(C(C)(C)C)[C@H]2CC[C@@H]1C2.CN1C2CCC(C2)C1C(C)(C)C
InChIInChI=1S/2C11H21N/c2*1-11(2,3)10-8-5-6-9(7-8)12(10)4/h2*8-10H,5-7H2,1-4H3/t8-,9+,10?;/m0./s1
InChIKeyBIZVGTPCFVHEJI-BXEJEDLJSA-N
MW334.59 g/mol
LogP5.03
Rot. Bonds

About (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane

(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane (PubChem CID 157364347) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
PubChem CID157364347
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
SMILESCN1C(C(C)(C)C)[C@H]2CC[C@@H]1C2.CN1C2CCC(C2)C1C(C)(C)C
InChIInChI=1S/2C11H21N/c2*1-11(2,3)10-8-5-6-9(7-8)12(10)4/h2*8-10H,5-7H2,1-4H3/t8-,9+,10?;/m0./s1
InChIKeyBIZVGTPCFVHEJI-BXEJEDLJSA-N
XLogP5.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane
CID 155147769
3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane
CID 171594433
2,3-ditert-butyl-2-azabicyclo[2.2.2]octane
CID 71075636
(4S)-2,3-dimethyl-2-azabicyclo[2.2.1]heptane
CID 129108201
[(1S,3R,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 10582877
[(1S,3S,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 54244939
10-methyl-10-azatricyclo[9.6.2.12,9]icosane
CID 134213267
3-(methoxymethyl)-2-methyl-2-azabicyclo[2.2.1]heptane
CID 168881501
(1R,5R)-3-chloro-8-methyl-8-azabicyclo[3.2.1]octane
CID 98059828
(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 146238903
8-methyl-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)disulfanyl]-8-azabicyclo[3.2.1]octane
CID 140763000
(5R)-6-methyl-6-azabicyclo[3.1.1]heptane
CID 176941052

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane (CID 157364347) is (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane is CN1C(C(C)(C)C)[C@H]2CC[C@@H]1C2.CN1C2CCC(C2)C1C(C)(C)C.
What is the InChIKey of (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is BIZVGTPCFVHEJI-BXEJEDLJSA-N. The full InChI is InChI=1S/2C11H21N/c2*1-11(2,3)10-8-5-6-9(7-8)12(10)4/h2*8-10H,5-7H2,1-4H3/t8-,9+,10?;/m0./s1.
What are the key properties of (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane?
(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 334.59 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 157364347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).