2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid

C14H15BrINO3 — CID 168503431

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(I)cc1)N1CC(CBr)CC1=O
InChIInChI=1S/C14H15BrINO3/c15-7-10-6-13(18)17(8-10)12(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,10,12H,5-8H2,(H,19,20)
InChIKeyJIHRNTQKROTAJU-UHFFFAOYSA-N
MW452.09 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid (PubChem CID 168503431) has the molecular formula C14H15BrINO3 and a molecular weight of 452.09 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
PubChem CID168503431
Molecular FormulaC14H15BrINO3
Molecular Weight452.09 g/mol
Exact Mass450.93
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(I)cc1)N1CC(CBr)CC1=O
InChIInChI=1S/C14H15BrINO3/c15-7-10-6-13(18)17(8-10)12(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,10,12H,5-8H2,(H,19,20)
InChIKeyJIHRNTQKROTAJU-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.09
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168674934
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168683746
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004
(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid
CID 168503157

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid (CID 168503431) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid is O=C(O)C(Cc1ccc(I)cc1)N1CC(CBr)CC1=O.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
The InChIKey is JIHRNTQKROTAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrINO3/c15-7-10-6-13(18)17(8-10)12(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,10,12H,5-8H2,(H,19,20).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid has a molecular weight of 452.09 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 168503431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).