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

C20H40N4 — CID 160727346

IUPAC(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2C(C)(C)C.CN1C[C@H]2C[C@@H]1CN2C(C)(C)C
InChIInChI=1S/2C10H20N2/c2*1-10(2,3)12-7-8-5-9(12)6-11(8)4/h2*8-9H,5-7H2,1-4H3/t2*8-,9-/m10/s1
InChIKeyRTWQBNVBTKWWFV-MFBWXLJUSA-N
MW336.57 g/mol
LogP2.35
Rot. Bonds

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

(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 160727346) has the molecular formula C20H40N4 and a molecular weight of 336.57 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID160727346
Molecular FormulaC20H40N4
Molecular Weight336.57 g/mol
Exact Mass336.33
IUPAC Name(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2C(C)(C)C.CN1C[C@H]2C[C@@H]1CN2C(C)(C)C
InChIInChI=1S/2C10H20N2/c2*1-10(2,3)12-7-8-5-9(12)6-11(8)4/h2*8-9H,5-7H2,1-4H3/t2*8-,9-/m10/s1
InChIKeyRTWQBNVBTKWWFV-MFBWXLJUSA-N
XLogP2.35
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 160727346) is (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2C(C)(C)C.CN1C[C@H]2C[C@@H]1CN2C(C)(C)C.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is RTWQBNVBTKWWFV-MFBWXLJUSA-N. The full InChI is InChI=1S/2C10H20N2/c2*1-10(2,3)12-7-8-5-9(12)6-11(8)4/h2*8-9H,5-7H2,1-4H3/t2*8-,9-/m10/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 336.57 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 160727346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).