1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone

C8H15NO4 — CID 54519789

IUPAC1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](CO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H15NO4/c1-5(11)9-2-6(4-10)8(13)7(12)3-9/h6-8,10,12-13H,2-4H2,1H3/t6-,7-,8-/m1/s1
InChIKeyYOYUKMUNSDJLHM-BWZBUEFSSA-N
MW189.21 g/mol
LogP-1.82
Rot. Bonds1

About 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone

1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 54519789) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID54519789
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](CO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H15NO4/c1-5(11)9-2-6(4-10)8(13)7(12)3-9/h6-8,10,12-13H,2-4H2,1H3/t6-,7-,8-/m1/s1
InChIKeyYOYUKMUNSDJLHM-BWZBUEFSSA-N
XLogP-1.82
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone (CID 54519789) is 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone is CC(=O)N1C[C@H](CO)[C@@H](O)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is YOYUKMUNSDJLHM-BWZBUEFSSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(11)9-2-6(4-10)8(13)7(12)3-9/h6-8,10,12-13H,2-4H2,1H3/t6-,7-,8-/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone?
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 189.21 g/mol, XLogP of -1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 54519789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).