(3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one

C8H14N2O3 — CID 59460336

IUPAC(3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one
SMILESCC(=O)[C@H]1CN(C)[C@@H](CO)C(=O)N1
InChIInChI=1S/C8H14N2O3/c1-5(12)6-3-10(2)7(4-11)8(13)9-6/h6-7,11H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1
InChIKeyFEKLYIXBLGUHMV-RQJHMYQMSA-N
MW186.21 g/mol
LogP-1.63
Rot. Bonds2

About (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one

(3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one (PubChem CID 59460336) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one
PubChem CID59460336
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name(3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one
SMILESCC(=O)[C@H]1CN(C)[C@@H](CO)C(=O)N1
InChIInChI=1S/C8H14N2O3/c1-5(12)6-3-10(2)7(4-11)8(13)9-6/h6-7,11H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1
InChIKeyFEKLYIXBLGUHMV-RQJHMYQMSA-N
XLogP-1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one?
The IUPAC name of (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one (CID 59460336) is (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one.
What is the SMILES notation for (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one?
The canonical SMILES for (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one is CC(=O)[C@H]1CN(C)[C@@H](CO)C(=O)N1.
What is the InChIKey of (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one?
The InChIKey is FEKLYIXBLGUHMV-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-5(12)6-3-10(2)7(4-11)8(13)9-6/h6-7,11H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1.
What are the key properties of (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one?
(3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one has a molecular weight of 186.21 g/mol, XLogP of -1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-acetyl-3-(hydroxymethyl)-4-methylpiperazin-2-one is sourced from PubChem (CID 59460336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).