(2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

C25H21F2NO4 — CID 67257781

IUPAC(2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@@H](c3c(F)cccc3F)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H21F2NO4/c1-32-22-8-3-2-5-17(22)15-9-11-16(12-10-15)24(29)28-20(13-14-21(28)25(30)31)23-18(26)6-4-7-19(23)27/h2-12,20-21H,13-14H2,1H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyAEXMLJWNBYIGSO-RTWAWAEBSA-N
MW437.44 g/mol
LogP5.07
Rot. Bonds5

About (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257781) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257781
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name(2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@@H](c3c(F)cccc3F)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H21F2NO4/c1-32-22-8-3-2-5-17(22)15-9-11-16(12-10-15)24(29)28-20(13-14-21(28)25(30)31)23-18(26)6-4-7-19(23)27/h2-12,20-21H,13-14H2,1H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyAEXMLJWNBYIGSO-RTWAWAEBSA-N
XLogP5.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257781) is (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3c(F)cccc3F)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AEXMLJWNBYIGSO-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H21F2NO4/c1-32-22-8-3-2-5-17(22)15-9-11-16(12-10-15)24(29)28-20(13-14-21(28)25(30)31)23-18(26)6-4-7-19(23)27/h2-12,20-21H,13-14H2,1H3,(H,30,31)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2,6-difluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).