1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C14H18BrNO3 — CID 65323230

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(CN2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H18BrNO3/c1-14(13(17)18)5-6-16(9-14)8-10-7-11(19-2)3-4-12(10)15/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyPRLCBJOBNSBXGU-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.75
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65323230) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65323230
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(CN2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H18BrNO3/c1-14(13(17)18)5-6-16(9-14)8-10-7-11(19-2)3-4-12(10)15/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyPRLCBJOBNSBXGU-UHFFFAOYSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151916
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161901
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
4-[(2-bromo-5-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745320
1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046366
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
1-[(2-bromo-5-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708560
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65323230) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc(Br)c(CN2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PRLCBJOBNSBXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(13(17)18)5-6-16(9-14)8-10-7-11(19-2)3-4-12(10)15/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65323230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).