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

C26H24ClNO5 — CID 67255754

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OCc2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H24ClNO5/c1-32-19-10-12-20(13-11-19)33-16-17-6-8-18(9-7-17)25(29)28-23(14-15-24(28)26(30)31)21-4-2-3-5-22(21)27/h2-13,23-24H,14-16H2,1H3,(H,30,31)/t23-,24+/m1/s1
InChIKeyYYHPCUSUJLLOTJ-RPWUZVMVSA-N
MW465.93 g/mol
LogP5.36
Rot. Bonds7

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67255754) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67255754
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OCc2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H24ClNO5/c1-32-19-10-12-20(13-11-19)33-16-17-6-8-18(9-7-17)25(29)28-23(14-15-24(28)26(30)31)21-4-2-3-5-22(21)27/h2-13,23-24H,14-16H2,1H3,(H,30,31)/t23-,24+/m1/s1
InChIKeyYYHPCUSUJLLOTJ-RPWUZVMVSA-N
XLogP5.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 67255754) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(OCc2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YYHPCUSUJLLOTJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-32-19-10-12-20(13-11-19)33-16-17-6-8-18(9-7-17)25(29)28-23(14-15-24(28)26(30)31)21-4-2-3-5-22(21)27/h2-13,23-24H,14-16H2,1H3,(H,30,31)/t23-,24+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 465.93 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methoxyphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67255754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).