5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one

C13H17BrN2O3 — CID 96533352

IUPAC5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1cc(Br)ccc1=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H17BrN2O3/c14-10-3-4-12(18)16(8-10)7-5-13(19)15-6-1-2-11(17)9-15/h3-4,8,11,17H,1-2,5-7,9H2/t11-/m0/s1
InChIKeySMIPPXOLOULIEB-NSHDSACASA-N
MW329.19 g/mol
LogP0.98
Rot. Bonds3

About 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one

5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 96533352) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one
PubChem CID96533352
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1cc(Br)ccc1=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H17BrN2O3/c14-10-3-4-12(18)16(8-10)7-5-13(19)15-6-1-2-11(17)9-15/h3-4,8,11,17H,1-2,5-7,9H2/t11-/m0/s1
InChIKeySMIPPXOLOULIEB-NSHDSACASA-N
XLogP0.98
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one (CID 96533352) is 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one is O=C(CCn1cc(Br)ccc1=O)N1CCC[C@H](O)C1.
What is the InChIKey of 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is SMIPPXOLOULIEB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-10-3-4-12(18)16(8-10)7-5-13(19)15-6-1-2-11(17)9-15/h3-4,8,11,17H,1-2,5-7,9H2/t11-/m0/s1.
What are the key properties of 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one?
5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 329.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 96533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).