1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

C21H24BrNO3 — CID 3921062

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccc1C)N1CCCC1C(=O)O
InChIInChI=1S/C21H24BrNO3/c1-3-26-19-11-10-15(22)13-17(19)20(16-8-5-4-7-14(16)2)23-12-6-9-18(23)21(24)25/h4-5,7-8,10-11,13,18,20H,3,6,9,12H2,1-2H3,(H,24,25)
InChIKeyZKVZGJCXBUMEQL-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.79
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3921062) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3921062
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccc1C)N1CCCC1C(=O)O
InChIInChI=1S/C21H24BrNO3/c1-3-26-19-11-10-15(22)13-17(19)20(16-8-5-4-7-14(16)2)23-12-6-9-18(23)21(24)25/h4-5,7-8,10-11,13,18,20H,3,6,9,12H2,1-2H3,(H,24,25)
InChIKeyZKVZGJCXBUMEQL-UHFFFAOYSA-N
XLogP4.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3899161
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(5-fluoro-2-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032489
1-[1-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3646921
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3921062) is 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccccc1C)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZKVZGJCXBUMEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-3-26-19-11-10-15(22)13-17(19)20(16-8-5-4-7-14(16)2)23-12-6-9-18(23)21(24)25/h4-5,7-8,10-11,13,18,20H,3,6,9,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 418.33 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3921062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).