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

C24H25Cl2NO3 — CID 67256918

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25Cl2NO3/c25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)23(28)27-21(13-14-22(27)24(29)30)19-3-1-2-4-20(19)26/h1-4,9-12,15,17,21-22H,5-8,13-14H2,(H,29,30)/t15?,17?,21-,22+/m1/s1
InChIKeyRYPOYDKEAGPVAI-GMQPVYNZSA-N
MW446.37 g/mol
LogP6.08
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67256918) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67256918
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25Cl2NO3/c25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)23(28)27-21(13-14-22(27)24(29)30)19-3-1-2-4-20(19)26/h1-4,9-12,15,17,21-22H,5-8,13-14H2,(H,29,30)/t15?,17?,21-,22+/m1/s1
InChIKeyRYPOYDKEAGPVAI-GMQPVYNZSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (CID 67256918) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RYPOYDKEAGPVAI-GMQPVYNZSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)23(28)27-21(13-14-22(27)24(29)30)19-3-1-2-4-20(19)26/h1-4,9-12,15,17,21-22H,5-8,13-14H2,(H,29,30)/t15?,17?,21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 446.37 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).