1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C15H20BrNO4 — CID 122046096

IUPAC1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(Br)c(CN2CCC(C)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C15H20BrNO4/c1-15(14(18)19)4-5-17(9-15)8-11-12(16)6-10(20-2)7-13(11)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyAPIYJXMRIICKFJ-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.76
Rot. Bonds5

About 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046096) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046096
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(Br)c(CN2CCC(C)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C15H20BrNO4/c1-15(14(18)19)4-5-17(9-15)8-11-12(16)6-10(20-2)7-13(11)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyAPIYJXMRIICKFJ-UHFFFAOYSA-N
XLogP2.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046096) is 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cc(Br)c(CN2CCC(C)(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is APIYJXMRIICKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(14(18)19)4-5-17(9-15)8-11-12(16)6-10(20-2)7-13(11)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 358.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).