1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C14H16BrNO5 — CID 103354706

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)c(CN2C(=O)CCC2C(=O)O)cc1OC
InChIInChI=1S/C14H16BrNO5/c1-20-11-5-8(9(15)6-12(11)21-2)7-16-10(14(18)19)3-4-13(16)17/h5-6,10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyNEJKGLLTDKHMNF-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.04
Rot. Bonds5

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 103354706) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID103354706
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)c(CN2C(=O)CCC2C(=O)O)cc1OC
InChIInChI=1S/C14H16BrNO5/c1-20-11-5-8(9(15)6-12(11)21-2)7-16-10(14(18)19)3-4-13(16)17/h5-6,10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyNEJKGLLTDKHMNF-UHFFFAOYSA-N
XLogP2.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011
(2S)-5-oxo-1-[(2,3,6,7-tetramethoxyphenanthren-9-yl)methyl]pyrrolidine-2-carboxylic acid
CID 12993326
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
1-[(4-carbamoyl-2-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 114484309
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 57408716
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 103354706) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is COc1cc(Br)c(CN2C(=O)CCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is NEJKGLLTDKHMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-20-11-5-8(9(15)6-12(11)21-2)7-16-10(14(18)19)3-4-13(16)17/h5-6,10H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).