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

C13H26N2 — CID 70962217

IUPAC(1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CN1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C13H26N2/c1-10(2)7-14-8-12-6-11(14)9-15(12)13(3,4)5/h10-12H,6-9H2,1-5H3/t11-,12-/m0/s1
InChIKeyBQEXFYSYRKOQQE-RYUDHWBXSA-N
MW210.37 g/mol
LogP2.20
Rot. Bonds2

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

(1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70962217) has the molecular formula C13H26N2 and a molecular weight of 210.37 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID70962217
Molecular FormulaC13H26N2
Molecular Weight210.37 g/mol
Exact Mass210.21
IUPAC Name(1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CN1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C13H26N2/c1-10(2)7-14-8-12-6-11(14)9-15(12)13(3,4)5/h10-12H,6-9H2,1-5H3/t11-,12-/m0/s1
InChIKeyBQEXFYSYRKOQQE-RYUDHWBXSA-N
XLogP2.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane (CID 70962217) is (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)CN1C[C@@H]2C[C@H]1CN2C(C)(C)C.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is BQEXFYSYRKOQQE-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26N2/c1-10(2)7-14-8-12-6-11(14)9-15(12)13(3,4)5/h10-12H,6-9H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 210.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70962217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).