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

C24H21ClN2O4 — CID 53258106

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C24H21ClN2O4/c25-20-4-2-1-3-19(20)21-9-10-22(24(29)30)27(21)23(28)17-5-7-18(8-6-17)31-15-16-11-13-26-14-12-16/h1-8,11-14,21-22H,9-10,15H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyGFENWCWCXXJTCB-YADHBBJMSA-N
MW436.90 g/mol
LogP4.74
Rot. Bonds6

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258106) 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-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53258106
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C24H21ClN2O4/c25-20-4-2-1-3-19(20)21-9-10-22(24(29)30)27(21)23(28)17-5-7-18(8-6-17)31-15-16-11-13-26-14-12-16/h1-8,11-14,21-22H,9-10,15H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyGFENWCWCXXJTCB-YADHBBJMSA-N
XLogP4.74
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.74
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-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 53258106) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2ccncc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GFENWCWCXXJTCB-YADHBBJMSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c25-20-4-2-1-3-19(20)21-9-10-22(24(29)30)27(21)23(28)17-5-7-18(8-6-17)31-15-16-11-13-26-14-12-16/h1-8,11-14,21-22H,9-10,15H2,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 436.90 g/mol, XLogP of 4.74, 6 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-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).