(1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane

C19H36N2 — CID 156550970

IUPAC(1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CCN(CC2[C@H]3CN(C(C)(C)C)C[C@@H]23)CC1
InChIInChI=1S/C19H36N2/c1-18(2,3)14-7-9-20(10-8-14)11-15-16-12-21(13-17(15)16)19(4,5)6/h14-17H,7-13H2,1-6H3/t15?,16-,17+
InChIKeyISJOCLHRQMTLOC-ALOPSCKCSA-N
MW292.51 g/mol
LogP3.72
Rot. Bonds2

About (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 156550970) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID156550970
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC Name(1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CCN(CC2[C@H]3CN(C(C)(C)C)C[C@@H]23)CC1
InChIInChI=1S/C19H36N2/c1-18(2,3)14-7-9-20(10-8-14)11-15-16-12-21(13-17(15)16)19(4,5)6/h14-17H,7-13H2,1-6H3/t15?,16-,17+
InChIKeyISJOCLHRQMTLOC-ALOPSCKCSA-N
XLogP3.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane (CID 156550970) is (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1CCN(CC2[C@H]3CN(C(C)(C)C)C[C@@H]23)CC1.
What is the InChIKey of (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is ISJOCLHRQMTLOC-ALOPSCKCSA-N. The full InChI is InChI=1S/C19H36N2/c1-18(2,3)14-7-9-20(10-8-14)11-15-16-12-21(13-17(15)16)19(4,5)6/h14-17H,7-13H2,1-6H3/t15?,16-,17+.
What are the key properties of (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 292.51 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-tert-butyl-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 156550970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).