(3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one

C12H15NO4 — CID 44566014

IUPAC(3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one
SMILESO=C1[C@@H](O)[C@H](O)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C12H15NO4/c14-9-7-13(12(17)11(16)10(9)15)6-8-4-2-1-3-5-8/h1-5,9-11,14-16H,6-7H2/t9-,10-,11+/m1/s1
InChIKeyMECCYBVTZNHJMA-MXWKQRLJSA-N
MW237.26 g/mol
LogP-0.89
Rot. Bonds2

About (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one

(3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one (PubChem CID 44566014) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one
PubChem CID44566014
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name(3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one
SMILESO=C1[C@@H](O)[C@H](O)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C12H15NO4/c14-9-7-13(12(17)11(16)10(9)15)6-8-4-2-1-3-5-8/h1-5,9-11,14-16H,6-7H2/t9-,10-,11+/m1/s1
InChIKeyMECCYBVTZNHJMA-MXWKQRLJSA-N
XLogP-0.89
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one?
The IUPAC name of (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one (CID 44566014) is (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one.
What is the SMILES notation for (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one?
The canonical SMILES for (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one is O=C1[C@@H](O)[C@H](O)[C@H](O)CN1Cc1ccccc1.
What is the InChIKey of (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one?
The InChIKey is MECCYBVTZNHJMA-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H15NO4/c14-9-7-13(12(17)11(16)10(9)15)6-8-4-2-1-3-5-8/h1-5,9-11,14-16H,6-7H2/t9-,10-,11+/m1/s1.
What are the key properties of (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one?
(3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one has a molecular weight of 237.26 g/mol, XLogP of -0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-one is sourced from PubChem (CID 44566014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).