4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one

C13H19N3O2 — CID 83131641

IUPAC4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one
SMILESC[C@H](O)c1ccc(N2CCNC(=O)C2(C)C)cn1
InChIInChI=1S/C13H19N3O2/c1-9(17)11-5-4-10(8-15-11)16-7-6-14-12(18)13(16,2)3/h4-5,8-9,17H,6-7H2,1-3H3,(H,14,18)/t9-/m0/s1
InChIKeyPGLNRKGBZGEDKW-VIFPVBQESA-N
MW249.31 g/mol
LogP0.85
Rot. Bonds2

About 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one

4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one (PubChem CID 83131641) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one
PubChem CID83131641
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one
SMILESC[C@H](O)c1ccc(N2CCNC(=O)C2(C)C)cn1
InChIInChI=1S/C13H19N3O2/c1-9(17)11-5-4-10(8-15-11)16-7-6-14-12(18)13(16,2)3/h4-5,8-9,17H,6-7H2,1-3H3,(H,14,18)/t9-/m0/s1
InChIKeyPGLNRKGBZGEDKW-VIFPVBQESA-N
XLogP0.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one (CID 83131641) is 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one is C[C@H](O)c1ccc(N2CCNC(=O)C2(C)C)cn1.
What is the InChIKey of 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is PGLNRKGBZGEDKW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(17)11-5-4-10(8-15-11)16-7-6-14-12(18)13(16,2)3/h4-5,8-9,17H,6-7H2,1-3H3,(H,14,18)/t9-/m0/s1.
What are the key properties of 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one?
4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 83131641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).