(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid

C13H15BrN2O4 — CID 66264539

IUPAC(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H15BrN2O4/c14-9-4-5-11(17)15(7-9)8-12(18)16-6-2-1-3-10(16)13(19)20/h4-5,7,10H,1-3,6,8H2,(H,19,20)/t10-/m0/s1
InChIKeyWKFCNIKLTDRODY-JTQLQIEISA-N
MW343.18 g/mol
LogP1.08
Rot. Bonds3

About (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid

(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid (PubChem CID 66264539) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid
PubChem CID66264539
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H15BrN2O4/c14-9-4-5-11(17)15(7-9)8-12(18)16-6-2-1-3-10(16)13(19)20/h4-5,7,10H,1-3,6,8H2,(H,19,20)/t10-/m0/s1
InChIKeyWKFCNIKLTDRODY-JTQLQIEISA-N
XLogP1.08
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidine-2-carboxylic acid
CID 126781467
(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidine-2-carboxylic acid
CID 145880639
1-[3-(2-Oxo-1-pyridinyl)propanoyl]piperidine-2-carboxylic acid
CID 43171086
1-[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355689
1-[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid
CID 43356091
5-Bromo-1-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 43429902
2-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]amino]hexanoic acid
CID 43469831
Methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylate
CID 49383807
(2R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 55150409
2-[1-[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]acetic acid
CID 61011077
2-[1-[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61369881
2-[[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]-methylamino]butanoic acid
CID 61819020

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid (CID 66264539) is (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is WKFCNIKLTDRODY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-4-5-11(17)15(7-9)8-12(18)16-6-2-1-3-10(16)13(19)20/h4-5,7,10H,1-3,6,8H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66264539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).