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

C20H21F2NO3 — CID 4603741

IUPAC1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(F)cc1F)N1CCCC1C(=O)O
InChIInChI=1S/C20H21F2NO3/c1-2-26-18-8-4-3-6-15(18)19(14-10-9-13(21)12-16(14)22)23-11-5-7-17(23)20(24)25/h3-4,6,8-10,12,17,19H,2,5,7,11H2,1H3,(H,24,25)
InChIKeyRAWUSOWDIYUBMQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.00
Rot. Bonds6

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

1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4603741) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4603741
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(F)cc1F)N1CCCC1C(=O)O
InChIInChI=1S/C20H21F2NO3/c1-2-26-18-8-4-3-6-15(18)19(14-10-9-13(21)12-16(14)22)23-11-5-7-17(23)20(24)25/h3-4,6,8-10,12,17,19H,2,5,7,11H2,1H3,(H,24,25)
InChIKeyRAWUSOWDIYUBMQ-UHFFFAOYSA-N
XLogP4.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306
1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5018574
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5125904
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[1-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3646921
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(2-ethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5179597

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4603741) is 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccccc1C(c1ccc(F)cc1F)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RAWUSOWDIYUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-2-26-18-8-4-3-6-15(18)19(14-10-9-13(21)12-16(14)22)23-11-5-7-17(23)20(24)25/h3-4,6,8-10,12,17,19H,2,5,7,11H2,1H3,(H,24,25).
What are the key properties of 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4603741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).