1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C20H22FNO3 — CID 5196306

IUPAC1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1cccc(F)c1)N1CCCC1C(=O)O
InChIInChI=1S/C20H22FNO3/c1-2-25-18-11-4-3-9-16(18)19(14-7-5-8-15(21)13-14)22-12-6-10-17(22)20(23)24/h3-5,7-9,11,13,17,19H,2,6,10,12H2,1H3,(H,23,24)
InChIKeyZITUUDIUNCYLHJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.86
Rot. Bonds6

About 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5196306) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5196306
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1cccc(F)c1)N1CCCC1C(=O)O
InChIInChI=1S/C20H22FNO3/c1-2-25-18-11-4-3-9-16(18)19(14-7-5-8-15(21)13-14)22-12-6-10-17(22)20(23)24/h3-5,7-9,11,13,17,19H,2,6,10,12H2,1H3,(H,23,24)
InChIKeyZITUUDIUNCYLHJ-UHFFFAOYSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5179597
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5196306) is 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccccc1C(c1cccc(F)c1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZITUUDIUNCYLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-2-25-18-11-4-3-9-16(18)19(14-7-5-8-15(21)13-14)22-12-6-10-17(22)20(23)24/h3-5,7-9,11,13,17,19H,2,6,10,12H2,1H3,(H,23,24).
What are the key properties of 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5196306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).