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

C20H21F2NO4 — CID 4260920

IUPAC1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C20H21F2NO4/c1-26-17-8-5-12(10-18(17)27-2)19(14-7-6-13(21)11-15(14)22)23-9-3-4-16(23)20(24)25/h5-8,10-11,16,19H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyJVSANALJIVFGPB-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.62
Rot. Bonds6

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

1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4260920) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4260920
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C20H21F2NO4/c1-26-17-8-5-12(10-18(17)27-2)19(14-7-6-13(21)11-15(14)22)23-9-3-4-16(23)20(24)25/h5-8,10-11,16,19H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyJVSANALJIVFGPB-UHFFFAOYSA-N
XLogP3.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5125904
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3960325
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042506
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4260920) is 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccc(F)cc2F)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JVSANALJIVFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-26-17-8-5-12(10-18(17)27-2)19(14-7-6-13(21)11-15(14)22)23-9-3-4-16(23)20(24)25/h5-8,10-11,16,19H,3-4,9H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4260920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).