(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane

C10H20N2 — CID 176615808

IUPAC(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C[C@H]2C[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C10H20N2/c1-10(2,3)12-8-5-9(12)7-11(4)6-8/h8-9H,5-7H2,1-4H3/t8-,9+
InChIKeySGOCEFCXUGFYDD-DTORHVGOSA-N
MW168.28 g/mol
LogP1.17
Rot. Bonds

About (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane

(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 176615808) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID176615808
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C[C@H]2C[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C10H20N2/c1-10(2,3)12-8-5-9(12)7-11(4)6-8/h8-9H,5-7H2,1-4H3/t8-,9+
InChIKeySGOCEFCXUGFYDD-DTORHVGOSA-N
XLogP1.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Piperazine, 1-(1-ethyl-4-piperidinyl)-4-methyl-(9CI)
CID 784238
1-(3-Piperidin-1-ylbutan-2-yl)piperidine
CID 14615095
1-Tert-butyl-4-(1-fluoropiperidin-4-yl)piperazine
CID 59625143
1-(1-Tert-butylpiperidin-4-yl)-4-(2-fluoroethyl)piperazine
CID 89945119
3-Fluoro-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 134435340
3-Propan-2-yl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 134435853
6-(2,2-Difluoroethyl)-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 134435856
6-(2,2-Difluoropropyl)-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 134506557
3-Propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 134511781
6-(2,2-Difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 134516694
3-Tert-butyl-6-(2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 139313722
3-Tert-butyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 139313723

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 176615808) is (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane is CN1C[C@H]2C[C@@H](C1)N2C(C)(C)C.
What is the InChIKey of (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is SGOCEFCXUGFYDD-DTORHVGOSA-N. The full InChI is InChI=1S/C10H20N2/c1-10(2,3)12-8-5-9(12)7-11(4)6-8/h8-9H,5-7H2,1-4H3/t8-,9+.
What are the key properties of (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 168.28 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176615808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).