2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid

C9H9BrN2O4 — CID 168506344

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(CBr)CC2=O)o1
InChIInChI=1S/C9H9BrN2O4/c10-2-5-1-7(13)12(4-5)9-11-3-6(16-9)8(14)15/h3,5H,1-2,4H2,(H,14,15)
InChIKeyADLAQRVYCNTPLB-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.12
Rot. Bonds3

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 168506344) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.08 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
PubChem CID168506344
Molecular FormulaC9H9BrN2O4
Molecular Weight289.08 g/mol
Exact Mass287.97
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(CBr)CC2=O)o1
InChIInChI=1S/C9H9BrN2O4/c10-2-5-1-7(13)12(4-5)9-11-3-6(16-9)8(14)15/h3,5H,1-2,4H2,(H,14,15)
InChIKeyADLAQRVYCNTPLB-UHFFFAOYSA-N
XLogP1.12
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168505824
1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379
ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168708254
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506117
4-(bromomethyl)-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168504458
4-(bromomethyl)-1-(5-morpholin-4-yl-2-pyridinyl)pyrrolidin-2-one
CID 168505625

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid (CID 168506344) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(N2CC(CBr)CC2=O)o1.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is ADLAQRVYCNTPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c10-2-5-1-7(13)12(4-5)9-11-3-6(16-9)8(14)15/h3,5H,1-2,4H2,(H,14,15).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 289.08 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 168506344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).