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

C24H21ClN2O4 — CID 53258223

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1
InChIInChI=1S/C24H21ClN2O4/c1-31-22-13-10-17(14-26-22)15-6-8-16(9-7-15)23(28)27-20(11-12-21(27)24(29)30)18-4-2-3-5-19(18)25/h2-10,13-14,20-21H,11-12H2,1H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyGVZNMRLFAHMTPR-RTWAWAEBSA-N
MW436.90 g/mol
LogP4.84
Rot. Bonds5

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258223) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53258223
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1
InChIInChI=1S/C24H21ClN2O4/c1-31-22-13-10-17(14-26-22)15-6-8-16(9-7-15)23(28)27-20(11-12-21(27)24(29)30)18-4-2-3-5-19(18)25/h2-10,13-14,20-21H,11-12H2,1H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyGVZNMRLFAHMTPR-RTWAWAEBSA-N
XLogP4.84
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.84
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-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 53258223) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(-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-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GVZNMRLFAHMTPR-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-31-22-13-10-17(14-26-22)15-6-8-16(9-7-15)23(28)27-20(11-12-21(27)24(29)30)18-4-2-3-5-19(18)25/h2-10,13-14,20-21H,11-12H2,1H3,(H,29,30)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 436.90 g/mol, XLogP of 4.84, 5 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-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).