[(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate

C8H13NO3 — CID 54210064

IUPAC[(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CNC(=O)C[C@H]1C
InChIInChI=1S/C8H13NO3/c1-5-3-8(11)9-4-7(5)12-6(2)10/h5,7H,3-4H2,1-2H3,(H,9,11)/t5-,7-/m1/s1
InChIKeyPVIHFNKREOIPRC-IYSWYEEDSA-N
MW171.20 g/mol
LogP0.07
Rot. Bonds1

About [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate

[(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate (PubChem CID 54210064) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate
PubChem CID54210064
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CNC(=O)C[C@H]1C
InChIInChI=1S/C8H13NO3/c1-5-3-8(11)9-4-7(5)12-6(2)10/h5,7H,3-4H2,1-2H3,(H,9,11)/t5-,7-/m1/s1
InChIKeyPVIHFNKREOIPRC-IYSWYEEDSA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate (CID 54210064) is [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate is CC(=O)O[C@@H]1CNC(=O)C[C@H]1C.
What is the InChIKey of [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate?
The InChIKey is PVIHFNKREOIPRC-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-3-8(11)9-4-7(5)12-6(2)10/h5,7H,3-4H2,1-2H3,(H,9,11)/t5-,7-/m1/s1.
What are the key properties of [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate?
[(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate has a molecular weight of 171.20 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-methyl-6-oxopiperidin-3-yl] acetate is sourced from PubChem (CID 54210064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).