(2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid

C26H24ClNO4 — CID 53258718

IUPAC(2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@H](C(=O)O)[C@@H](C)C[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C26H24ClNO4/c1-16-15-22(20-8-3-5-9-21(20)27)28(24(16)26(30)31)25(29)18-13-11-17(12-14-18)19-7-4-6-10-23(19)32-2/h3-14,16,22,24H,15H2,1-2H3,(H,30,31)/t16-,22-,24-/m0/s1
InChIKeyFZNYFXBURIZBBA-DQLWACAZSA-N
MW449.93 g/mol
LogP5.69
Rot. Bonds5

About (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid

(2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 53258718) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID53258718
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name(2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@H](C(=O)O)[C@@H](C)C[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C26H24ClNO4/c1-16-15-22(20-8-3-5-9-21(20)27)28(24(16)26(30)31)25(29)18-13-11-17(12-14-18)19-7-4-6-10-23(19)32-2/h3-14,16,22,24H,15H2,1-2H3,(H,30,31)/t16-,22-,24-/m0/s1
InChIKeyFZNYFXBURIZBBA-DQLWACAZSA-N
XLogP5.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 53258718) is (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid is COc1ccccc1-c1ccc(C(=O)N2[C@H](C(=O)O)[C@@H](C)C[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is FZNYFXBURIZBBA-DQLWACAZSA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-16-15-22(20-8-3-5-9-21(20)27)28(24(16)26(30)31)25(29)18-13-11-17(12-14-18)19-7-4-6-10-23(19)32-2/h3-14,16,22,24H,15H2,1-2H3,(H,30,31)/t16-,22-,24-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid?
(2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 449.93 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(2-chlorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).