1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone

C17H31N3O — CID 176632061

IUPAC1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@]23C[C@@H](C)N(C(C)(C)C)[C@@H]2C3)CC1
InChIInChI=1S/C17H31N3O/c1-13-10-17(11-15(17)20(13)16(3,4)5)12-18-6-8-19(9-7-18)14(2)21/h13,15H,6-12H2,1-5H3/t13-,15-,17+/m1/s1
InChIKeyNXODKOBLQVIBTK-UNEWFSDZSA-N
MW293.45 g/mol
LogP1.80
Rot. Bonds2

About 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 176632061) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID176632061
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@]23C[C@@H](C)N(C(C)(C)C)[C@@H]2C3)CC1
InChIInChI=1S/C17H31N3O/c1-13-10-17(11-15(17)20(13)16(3,4)5)12-18-6-8-19(9-7-18)14(2)21/h13,15H,6-12H2,1-5H3/t13-,15-,17+/m1/s1
InChIKeyNXODKOBLQVIBTK-UNEWFSDZSA-N
XLogP1.80
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone (CID 176632061) is 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@@]23C[C@@H](C)N(C(C)(C)C)[C@@H]2C3)CC1.
What is the InChIKey of 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is NXODKOBLQVIBTK-UNEWFSDZSA-N. The full InChI is InChI=1S/C17H31N3O/c1-13-10-17(11-15(17)20(13)16(3,4)5)12-18-6-8-19(9-7-18)14(2)21/h13,15H,6-12H2,1-5H3/t13-,15-,17+/m1/s1.
What are the key properties of 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 293.45 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176632061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).