(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C24H21ClN2O3 — CID 53258339

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1
InChIInChI=1S/C24H21ClN2O3/c1-15-6-7-18(14-26-15)16-8-10-17(11-9-16)23(28)27-21(12-13-22(27)24(29)30)19-4-2-3-5-20(19)25/h2-11,14,21-22H,12-13H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeySDGRANLTZRVEBC-YADHBBJMSA-N
MW420.90 g/mol
LogP5.14
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258339) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53258339
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1
InChIInChI=1S/C24H21ClN2O3/c1-15-6-7-18(14-26-15)16-8-10-17(11-9-16)23(28)27-21(12-13-22(27)24(29)30)19-4-2-3-5-20(19)25/h2-11,14,21-22H,12-13H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeySDGRANLTZRVEBC-YADHBBJMSA-N
XLogP5.14
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.14
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-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 53258339) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SDGRANLTZRVEBC-YADHBBJMSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-15-6-7-18(14-26-15)16-8-10-17(11-9-16)23(28)27-21(12-13-22(27)24(29)30)19-4-2-3-5-20(19)25/h2-11,14,21-22H,12-13H2,1H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 420.90 g/mol, XLogP of 5.14, 4 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-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).