1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone

C13H22N2O — CID 129375093

IUPAC1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C13H22N2O/c16-13(8-10-3-5-14-6-4-10)15-9-11-1-2-12(15)7-11/h10-12,14H,1-9H2/t11-,12-/m0/s1
InChIKeyRNCRGJTXXHMFOA-RYUDHWBXSA-N
MW222.33 g/mol
LogP1.39
Rot. Bonds2

About 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone

1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone (PubChem CID 129375093) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone
PubChem CID129375093
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C13H22N2O/c16-13(8-10-3-5-14-6-4-10)15-9-11-1-2-12(15)7-11/h10-12,14H,1-9H2/t11-,12-/m0/s1
InChIKeyRNCRGJTXXHMFOA-RYUDHWBXSA-N
XLogP1.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone (CID 129375093) is 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone?
The InChIKey is RNCRGJTXXHMFOA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22N2O/c16-13(8-10-3-5-14-6-4-10)15-9-11-1-2-12(15)7-11/h10-12,14H,1-9H2/t11-,12-/m0/s1.
What are the key properties of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone?
1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone has a molecular weight of 222.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 129375093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).