1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C20H21Cl2NO3 — CID 3949622

IUPAC1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-2-26-15-8-5-13(6-9-15)19(14-7-10-16(21)17(22)12-14)23-11-3-4-18(23)20(24)25/h5-10,12,18-19H,2-4,11H2,1H3,(H,24,25)
InChIKeyVOTARWCIMCVFMD-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.03
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3949622) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3949622
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-2-26-15-8-5-13(6-9-15)19(14-7-10-16(21)17(22)12-14)23-11-3-4-18(23)20(24)25/h5-10,12,18-19H,2-4,11H2,1H3,(H,24,25)
InChIKeyVOTARWCIMCVFMD-UHFFFAOYSA-N
XLogP5.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[(4-chlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3315403
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908923
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3949622) is 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VOTARWCIMCVFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-2-26-15-8-5-13(6-9-15)19(14-7-10-16(21)17(22)12-14)23-11-3-4-18(23)20(24)25/h5-10,12,18-19H,2-4,11H2,1H3,(H,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.30 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3949622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).