(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

C15H25N3O2 — CID 11572706

IUPAC(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2CC(=O)C3)CC1
InChIInChI=1S/C15H25N3O2/c1-12(19)17-7-4-16(5-8-17)6-9-18-13-2-3-14(18)11-15(20)10-13/h13-14H,2-11H2,1H3/t13-,14+
InChIKeyCXNHEHQDYWNAFN-OKILXGFUSA-N
MW279.38 g/mol
LogP0.35
Rot. Bonds3

About (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11572706) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11572706
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2CC(=O)C3)CC1
InChIInChI=1S/C15H25N3O2/c1-12(19)17-7-4-16(5-8-17)6-9-18-13-2-3-14(18)11-15(20)10-13/h13-14H,2-11H2,1H3/t13-,14+
InChIKeyCXNHEHQDYWNAFN-OKILXGFUSA-N
XLogP0.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one (CID 11572706) is (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one is CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2CC(=O)C3)CC1.
What is the InChIKey of (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is CXNHEHQDYWNAFN-OKILXGFUSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12(19)17-7-4-16(5-8-17)6-9-18-13-2-3-14(18)11-15(20)10-13/h13-14H,2-11H2,1H3/t13-,14+.
What are the key properties of (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 279.38 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11572706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).