1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C20H22FNO4 — CID 3926081

IUPAC1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2OC)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C20H22FNO4/c1-25-17-8-4-3-6-14(17)19(22-11-5-7-16(22)20(23)24)13-9-10-18(26-2)15(21)12-13/h3-4,6,8-10,12,16,19H,5,7,11H2,1-2H3,(H,23,24)
InChIKeyVYCKEIAJDJDQDH-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.48
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3926081) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3926081
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2OC)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C20H22FNO4/c1-25-17-8-4-3-6-14(17)19(22-11-5-7-16(22)20(23)24)13-9-10-18(26-2)15(21)12-13/h3-4,6,8-10,12,16,19H,5,7,11H2,1-2H3,(H,23,24)
InChIKeyVYCKEIAJDJDQDH-UHFFFAOYSA-N
XLogP3.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4298057
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
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
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3926081) is 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccccc2OC)N2CCCC2C(=O)O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VYCKEIAJDJDQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-25-17-8-4-3-6-14(17)19(22-11-5-7-16(22)20(23)24)13-9-10-18(26-2)15(21)12-13/h3-4,6,8-10,12,16,19H,5,7,11H2,1-2H3,(H,23,24).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3926081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).