1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C13H14BrNO4 — CID 62874011

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CN1C(=O)CCC1C(=O)O
InChIInChI=1S/C13H14BrNO4/c1-19-11-4-2-9(14)6-8(11)7-15-10(13(17)18)3-5-12(15)16/h2,4,6,10H,3,5,7H2,1H3,(H,17,18)
InChIKeyIEEQWALEFHIXGG-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.03
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 62874011) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID62874011
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CN1C(=O)CCC1C(=O)O
InChIInChI=1S/C13H14BrNO4/c1-19-11-4-2-9(14)6-8(11)7-15-10(13(17)18)3-5-12(15)16/h2,4,6,10H,3,5,7H2,1H3,(H,17,18)
InChIKeyIEEQWALEFHIXGG-UHFFFAOYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354706
(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid
CID 12993326
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837942
2-[(5-bromo-2-methoxyphenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863802
1-[(5-bromo-2-methoxyphenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 64875448
1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169166
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 62874011) is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is COc1ccc(Br)cc1CN1C(=O)CCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is IEEQWALEFHIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-19-11-4-2-9(14)6-8(11)7-15-10(13(17)18)3-5-12(15)16/h2,4,6,10H,3,5,7H2,1H3,(H,17,18).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62874011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).