(3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide

C13H16BrN3O3 — CID 172675200

IUPAC(3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2cc[nH]c(=O)c2Br)C1
InChIInChI=1S/C13H16BrN3O3/c14-11-8(3-4-16-13(11)20)6-10(18)17-5-1-2-9(7-17)12(15)19/h3-4,9H,1-2,5-7H2,(H2,15,19)(H,16,20)/t9-/m0/s1
InChIKeyFEHFYYIVCWNAFS-VIFPVBQESA-N
MW342.19 g/mol
LogP0.40
Rot. Bonds3

About (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide

(3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide (PubChem CID 172675200) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide
PubChem CID172675200
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name(3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2cc[nH]c(=O)c2Br)C1
InChIInChI=1S/C13H16BrN3O3/c14-11-8(3-4-16-13(11)20)6-10(18)17-5-1-2-9(7-17)12(15)19/h3-4,9H,1-2,5-7H2,(H2,15,19)(H,16,20)/t9-/m0/s1
InChIKeyFEHFYYIVCWNAFS-VIFPVBQESA-N
XLogP0.40
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide (CID 172675200) is (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)Cc2cc[nH]c(=O)c2Br)C1.
What is the InChIKey of (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide?
The InChIKey is FEHFYYIVCWNAFS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-11-8(3-4-16-13(11)20)6-10(18)17-5-1-2-9(7-17)12(15)19/h3-4,9H,1-2,5-7H2,(H2,15,19)(H,16,20)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 342.19 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-bromo-2-oxo-1H-pyridin-4-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 172675200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).