(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane

C13H26N2 — CID 176728611

IUPAC(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@]2(C(C)(C)C)C[C@H]1CN2
InChIInChI=1S/C13H26N2/c1-11(2,3)13-7-10(8-14-13)15(9-13)12(4,5)6/h10,14H,7-9H2,1-6H3/t10-,13-/m0/s1
InChIKeyPUSIPUGVSALOAD-GWCFXTLKSA-N
MW210.36 g/mol
LogP2.25
Rot. Bonds

About (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane

(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176728611) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176728611
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@]2(C(C)(C)C)C[C@H]1CN2
InChIInChI=1S/C13H26N2/c1-11(2,3)13-7-10(8-14-13)15(9-13)12(4,5)6/h10,14H,7-9H2,1-6H3/t10-,13-/m0/s1
InChIKeyPUSIPUGVSALOAD-GWCFXTLKSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-6-tert-butyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 58959472
(1R)-6-tert-butyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 59922400
5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane
CID 170364275
1-tert-butyl-2-methylaziridine
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2,5,5-triethyl-1-(2-methylpentan-2-yl)piperazine
CID 113472027
1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane
CID 176750326
1-tert-butyl-4,4-dimethylimidazolidin-2-ol
CID 167004933
(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 170265964
[(3S,5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl]methanamine
CID 147072230
2,3-ditert-butyl-2,8-diazaspiro[4.5]decane
CID 153440296
(3R)-2-tert-butyl-3,7,9-trimethyl-6,10-dioxa-2-azaspiro[4.5]decane
CID 130397202
1-[(3R,6S)-2,5-ditert-butyl-5-azaspiro[2.4]heptan-6-yl]propan-1-one
CID 71152622

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane (CID 176728611) is (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@]2(C(C)(C)C)C[C@H]1CN2.
What is the InChIKey of (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is PUSIPUGVSALOAD-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H26N2/c1-11(2,3)13-7-10(8-14-13)15(9-13)12(4,5)6/h10,14H,7-9H2,1-6H3/t10-,13-/m0/s1.
What are the key properties of (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane?
(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 210.36 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176728611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).