(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane

C9H18N2 — CID 170265964

IUPAC(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2CC1CN2
InChIInChI=1S/C9H18N2/c1-9(2,3)11-6-7-4-8(11)5-10-7/h7-8,10H,4-6H2,1-3H3/t7-,8?/m0/s1
InChIKeyFDVWVWGMABVHAS-JAMMHHFISA-N
MW154.26 g/mol
LogP0.83
Rot. Bonds

About (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane

(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 170265964) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID170265964
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2CC1CN2
InChIInChI=1S/C9H18N2/c1-9(2,3)11-6-7-4-8(11)5-10-7/h7-8,10H,4-6H2,1-3H3/t7-,8?/m0/s1
InChIKeyFDVWVWGMABVHAS-JAMMHHFISA-N
XLogP0.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane (CID 170265964) is (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@@H]2CC1CN2.
What is the InChIKey of (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is FDVWVWGMABVHAS-JAMMHHFISA-N. The full InChI is InChI=1S/C9H18N2/c1-9(2,3)11-6-7-4-8(11)5-10-7/h7-8,10H,4-6H2,1-3H3/t7-,8?/m0/s1.
What are the key properties of (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 154.26 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 170265964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).