(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H13BrN2O5 — CID 63857642

IUPAC(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H13BrN2O5/c13-7-1-2-10(17)14(4-7)6-11(18)15-5-8(16)3-9(15)12(19)20/h1-2,4,8-9,16H,3,5-6H2,(H,19,20)/t8-,9+/m1/s1
InChIKeyFIPSIORSMXDFOP-BDAKNGLRSA-N
MW345.15 g/mol
LogP-0.34
Rot. Bonds3

About (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63857642) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63857642
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H13BrN2O5/c13-7-1-2-10(17)14(4-7)6-11(18)15-5-8(16)3-9(15)12(19)20/h1-2,4,8-9,16H,3,5-6H2,(H,19,20)/t8-,9+/m1/s1
InChIKeyFIPSIORSMXDFOP-BDAKNGLRSA-N
XLogP-0.34
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(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
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030591
(2S,4R)-4-hydroxy-1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 63842998
2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 126824721
5-bromo-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyridin-2-one
CID 94155096
3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid
CID 124699681
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione
CID 66061926
4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43211150
(2S,4S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713518
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63857642) is (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FIPSIORSMXDFOP-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-7-1-2-10(17)14(4-7)6-11(18)15-5-8(16)3-9(15)12(19)20/h1-2,4,8-9,16H,3,5-6H2,(H,19,20)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 345.15 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63857642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).