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

C21H23Cl2NO5 — CID 3970544

IUPAC1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(Cl)c2Cl)N2CCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C21H23Cl2NO5/c1-27-16-10-9-13(19(28-2)20(16)29-3)18(12-6-4-7-14(22)17(12)23)24-11-5-8-15(24)21(25)26/h4,6-7,9-10,15,18H,5,8,11H2,1-3H3,(H,25,26)
InChIKeyWMWUQRXGMPBHKL-UHFFFAOYSA-N
MW440.32 g/mol
LogP4.66
Rot. Bonds7

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

1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3970544) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3970544
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(Cl)c2Cl)N2CCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C21H23Cl2NO5/c1-27-16-10-9-13(19(28-2)20(16)29-3)18(12-6-4-7-14(22)17(12)23)24-11-5-8-15(24)21(25)26/h4,6-7,9-10,15,18H,5,8,11H2,1-3H3,(H,25,26)
InChIKeyWMWUQRXGMPBHKL-UHFFFAOYSA-N
XLogP4.66
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4041032
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4036700
1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(2,3-dimethoxyphenyl)-(furan-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041617
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3966294
1-[1-(2,3,4-trimethoxyphenyl)pentyl]pyrrolidine-2-carboxylic acid
CID 3970545

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3970544) is 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2cccc(Cl)c2Cl)N2CCCC2C(=O)O)c(OC)c1OC.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WMWUQRXGMPBHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c1-27-16-10-9-13(19(28-2)20(16)29-3)18(12-6-4-7-14(22)17(12)23)24-11-5-8-15(24)21(25)26/h4,6-7,9-10,15,18H,5,8,11H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 440.32 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3970544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).