3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid

C15H19BrN2O4 — CID 124699681

IUPAC3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C15H19BrN2O4/c16-11-4-6-13(19)17(9-11)10-14(20)18-8-2-1-3-12(18)5-7-15(21)22/h4,6,9,12H,1-3,5,7-8,10H2,(H,21,22)/t12-/m0/s1
InChIKeyDJJUNGWDQAMBNM-LBPRGKRZSA-N
MW371.23 g/mol
LogP1.86
Rot. Bonds5

About 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124699681) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid
PubChem CID124699681
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C15H19BrN2O4/c16-11-4-6-13(19)17(9-11)10-14(20)18-8-2-1-3-12(18)5-7-15(21)22/h4,6,9,12H,1-3,5,7-8,10H2,(H,21,22)/t12-/m0/s1
InChIKeyDJJUNGWDQAMBNM-LBPRGKRZSA-N
XLogP1.86
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1-(2-cyclopentyl-2-oxoethyl)pyridin-2-one
CID 104751175
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 95298452
3-[(2R)-1-(2-pyrazol-1-ylacetyl)piperidin-2-yl]propanoic acid
CID 94373970
(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147759
(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857642
3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62217813
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55637875
3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120536867
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid (CID 124699681) is 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid is O=C(O)CC[C@@H]1CCCCN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is DJJUNGWDQAMBNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c16-11-4-6-13(19)17(9-11)10-14(20)18-8-2-1-3-12(18)5-7-15(21)22/h4,6,9,12H,1-3,5,7-8,10H2,(H,21,22)/t12-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 371.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124699681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).