1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one

C14H20N2O4 — CID 56901429

IUPAC1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C14H20N2O4/c17-10-11-4-7-16(9-12(11)18)14(20)5-8-15-6-2-1-3-13(15)19/h1-3,6,11-12,17-18H,4-5,7-10H2/t11-,12-/m1/s1
InChIKeyUIXFIIXIYRFESB-VXGBXAGGSA-N
MW280.32 g/mol
LogP-0.56
Rot. Bonds4

About 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one

1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 56901429) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
PubChem CID56901429
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C14H20N2O4/c17-10-11-4-7-16(9-12(11)18)14(20)5-8-15-6-2-1-3-13(15)19/h1-3,6,11-12,17-18H,4-5,7-10H2/t11-,12-/m1/s1
InChIKeyUIXFIIXIYRFESB-VXGBXAGGSA-N
XLogP-0.56
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one (CID 56901429) is 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one is O=C(CCn1ccccc1=O)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is UIXFIIXIYRFESB-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-10-11-4-7-16(9-12(11)18)14(20)5-8-15-6-2-1-3-13(15)19/h1-3,6,11-12,17-18H,4-5,7-10H2/t11-,12-/m1/s1.
What are the key properties of 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 280.32 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 56901429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).