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

C25H22ClNO4 — CID 67258265

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H22ClNO4/c1-31-23-9-5-3-6-18(23)16-10-12-17(13-11-16)24(28)27-21(14-15-22(27)25(29)30)19-7-2-4-8-20(19)26/h2-13,21-22H,14-15H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyMCVFKGHKDGYDHZ-YADHBBJMSA-N
MW435.91 g/mol
LogP5.45
Rot. Bonds5

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258265) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67258265
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H22ClNO4/c1-31-23-9-5-3-6-18(23)16-10-12-17(13-11-16)24(28)27-21(14-15-22(27)25(29)30)19-7-2-4-8-20(19)26/h2-13,21-22H,14-15H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyMCVFKGHKDGYDHZ-YADHBBJMSA-N
XLogP5.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid
CID 9912743
N-(2-Chlorobenzoyl)-4-(2-methoxyphenyl)-L-phenylalanine
CID 44330660
(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44307818
(2R,4R)-2-(2-chlorophenyl)-3-[4-(2-methoxyphenyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 145951986
(2R,4R)-3-[4-(2-methoxyphenyl)benzoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 145957346
(2S,5R)-5-(3,5-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67255781
(2S,5R)-5-(2-chlorophenyl)-1-(4-((2-fluorobenzyl)oxy)benzoyl)pyrrolidine-2-carboxylic acid
CID 67256464
(2S,5R)-5-(2,5-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256954
(2S,5R)-5-(2,3-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257143
(2S,5R)-5-(2-chlorophenyl)-1-(2''-((4-fluorobenzyl)oxy)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257286
(2S,5R)-5-(3,4-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257686
(2S,5R)-5-(2,6-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257781

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67258265) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MCVFKGHKDGYDHZ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-31-23-9-5-3-6-18(23)16-10-12-17(13-11-16)24(28)27-21(14-15-22(27)25(29)30)19-7-2-4-8-20(19)26/h2-13,21-22H,14-15H2,1H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 435.91 g/mol, XLogP of 5.45, 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-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).