1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C21H23F2NO5 — CID 3944924

IUPAC1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H23F2NO5/c1-27-17-9-12(10-18(28-2)20(17)29-3)19(14-7-6-13(22)11-15(14)23)24-8-4-5-16(24)21(25)26/h6-7,9-11,16,19H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyZBQQIKSKYUKCPR-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.63
Rot. Bonds7

About 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3944924) has the molecular formula C21H23F2NO5 and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3944924
Molecular FormulaC21H23F2NO5
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H23F2NO5/c1-27-17-9-12(10-18(28-2)20(17)29-3)19(14-7-6-13(22)11-15(14)23)24-8-4-5-16(24)21(25)26/h6-7,9-11,16,19H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyZBQQIKSKYUKCPR-UHFFFAOYSA-N
XLogP3.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5125904
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3960325
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3931904

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3944924) is 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZBQQIKSKYUKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO5/c1-27-17-9-12(10-18(28-2)20(17)29-3)19(14-7-6-13(22)11-15(14)23)24-8-4-5-16(24)21(25)26/h6-7,9-11,16,19H,4-5,8H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 407.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3944924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).