(3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one

C14H19NO5 — CID 162415504

IUPAC(3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H](O)[C@H](O)[C@@](O)(CO)C1=O
InChIInChI=1S/C14H19NO5/c1-9(10-5-3-2-4-6-10)15-7-11(17)12(18)14(20,8-16)13(15)19/h2-6,9,11-12,16-18,20H,7-8H2,1H3/t9-,11+,12-,14-/m0/s1
InChIKeyGOROKPFFUALCTK-TWJQMWNJSA-N
MW281.31 g/mol
LogP-0.96
Rot. Bonds3

About (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one

(3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one (PubChem CID 162415504) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one
PubChem CID162415504
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H](O)[C@H](O)[C@@](O)(CO)C1=O
InChIInChI=1S/C14H19NO5/c1-9(10-5-3-2-4-6-10)15-7-11(17)12(18)14(20,8-16)13(15)19/h2-6,9,11-12,16-18,20H,7-8H2,1H3/t9-,11+,12-,14-/m0/s1
InChIKeyGOROKPFFUALCTK-TWJQMWNJSA-N
XLogP-0.96
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one?
The IUPAC name of (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one (CID 162415504) is (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one.
What is the SMILES notation for (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one?
The canonical SMILES for (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one is C[C@@H](c1ccccc1)N1C[C@@H](O)[C@H](O)[C@@](O)(CO)C1=O.
What is the InChIKey of (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one?
The InChIKey is GOROKPFFUALCTK-TWJQMWNJSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(10-5-3-2-4-6-10)15-7-11(17)12(18)14(20,8-16)13(15)19/h2-6,9,11-12,16-18,20H,7-8H2,1H3/t9-,11+,12-,14-/m0/s1.
What are the key properties of (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one?
(3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one has a molecular weight of 281.31 g/mol, XLogP of -0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)-1-[(1S)-1-phenylethyl]piperidin-2-one is sourced from PubChem (CID 162415504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).