1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C20H21BrClNO3 — CID 3535700

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1cccc(Cl)c1)N1CCCC1C(=O)O
InChIInChI=1S/C20H21BrClNO3/c1-2-26-18-9-8-14(21)12-16(18)19(13-5-3-6-15(22)11-13)23-10-4-7-17(23)20(24)25/h3,5-6,8-9,11-12,17,19H,2,4,7,10H2,1H3,(H,24,25)
InChIKeyRDFFWYFFKUDHKW-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.14
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3535700) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3535700
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1cccc(Cl)c1)N1CCCC1C(=O)O
InChIInChI=1S/C20H21BrClNO3/c1-2-26-18-9-8-14(21)12-16(18)19(13-5-3-6-15(22)11-13)23-10-4-7-17(23)20(24)25/h3,5-6,8-9,11-12,17,19H,2,4,7,10H2,1H3,(H,24,25)
InChIKeyRDFFWYFFKUDHKW-UHFFFAOYSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
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)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3535700) is 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(c1cccc(Cl)c1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RDFFWYFFKUDHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c1-2-26-18-9-8-14(21)12-16(18)19(13-5-3-6-15(22)11-13)23-10-4-7-17(23)20(24)25/h3,5-6,8-9,11-12,17,19H,2,4,7,10H2,1H3,(H,24,25).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 438.75 g/mol, XLogP of 5.14, 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)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3535700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).