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

C20H21Cl2NO3 — CID 4009536

IUPAC1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C20H21Cl2NO3/c1-2-26-15-6-3-5-13(11-15)19(14-8-9-16(21)17(22)12-14)23-10-4-7-18(23)20(24)25/h3,5-6,8-9,11-12,18-19H,2,4,7,10H2,1H3,(H,24,25)
InChIKeyMFTJPNUZQOTWIP-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.03
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4009536) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4009536
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C20H21Cl2NO3/c1-2-26-15-6-3-5-13(11-15)19(14-8-9-16(21)17(22)12-14)23-10-4-7-18(23)20(24)25/h3,5-6,8-9,11-12,18-19H,2,4,7,10H2,1H3,(H,24,25)
InChIKeyMFTJPNUZQOTWIP-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)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949622
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4598691
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)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3315403
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4009536) is 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MFTJPNUZQOTWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-2-26-15-6-3-5-13(11-15)19(14-8-9-16(21)17(22)12-14)23-10-4-7-18(23)20(24)25/h3,5-6,8-9,11-12,18-19H,2,4,7,10H2,1H3,(H,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-dichlorophenyl)-(3-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)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4009536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).