2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone

C18H32N2O2 — CID 124867178

IUPAC2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone
SMILESCCCN(CC(=O)N1CCCCC1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C18H32N2O2/c1-4-9-20(13-15(21)19-10-6-5-7-11-19)16-14-8-12-22-17(14)18(16,2)3/h14,16-17H,4-13H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyXSAMKPNZIZKBET-DJIMGWMZSA-N
MW308.47 g/mol
LogP2.52
Rot. Bonds5

About 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone

2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone (PubChem CID 124867178) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone
PubChem CID124867178
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone
SMILESCCCN(CC(=O)N1CCCCC1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C18H32N2O2/c1-4-9-20(13-15(21)19-10-6-5-7-11-19)16-14-8-12-22-17(14)18(16,2)3/h14,16-17H,4-13H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyXSAMKPNZIZKBET-DJIMGWMZSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone (CID 124867178) is 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone is CCCN(CC(=O)N1CCCCC1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C.
What is the InChIKey of 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone?
The InChIKey is XSAMKPNZIZKBET-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-4-9-20(13-15(21)19-10-6-5-7-11-19)16-14-8-12-22-17(14)18(16,2)3/h14,16-17H,4-13H2,1-3H3/t14-,16-,17-/m1/s1.
What are the key properties of 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone?
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone has a molecular weight of 308.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-propylamino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124867178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).