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

C26H24ClNO4 — CID 53257335

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H24ClNO4/c27-22-9-5-4-8-21(22)23-14-15-24(26(30)31)28(23)25(29)19-10-12-20(13-11-19)32-17-16-18-6-2-1-3-7-18/h1-13,23-24H,14-17H2,(H,30,31)/t23-,24+/m1/s1
InChIKeyZXIDICJUCXSGME-RPWUZVMVSA-N
MW449.93 g/mol
LogP5.39
Rot. Bonds7

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53257335) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53257335
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H24ClNO4/c27-22-9-5-4-8-21(22)23-14-15-24(26(30)31)28(23)25(29)19-10-12-20(13-11-19)32-17-16-18-6-2-1-3-7-18/h1-13,23-24H,14-17H2,(H,30,31)/t23-,24+/m1/s1
InChIKeyZXIDICJUCXSGME-RPWUZVMVSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.39
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-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 53257335) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZXIDICJUCXSGME-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H24ClNO4/c27-22-9-5-4-8-21(22)23-14-15-24(26(30)31)28(23)25(29)19-10-12-20(13-11-19)32-17-16-18-6-2-1-3-7-18/h1-13,23-24H,14-17H2,(H,30,31)/t23-,24+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 449.93 g/mol, XLogP of 5.39, 7 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-phenylethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53257335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).