(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C25H22ClNO3 — CID 67255937

IUPAC(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C25H22ClNO3/c26-21-9-5-4-8-20(21)22-14-15-23(25(29)30)27(22)24(28)19-12-10-18(11-13-19)16-17-6-2-1-3-7-17/h1-13,22-23H,14-16H2,(H,29,30)/t22-,23+/m1/s1
InChIKeyHMXVGJGWQUYHIP-PKTZIBPZSA-N
MW419.91 g/mol
LogP5.36
Rot. Bonds5

About (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67255937) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID67255937
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C25H22ClNO3/c26-21-9-5-4-8-20(21)22-14-15-23(25(29)30)27(22)24(28)19-12-10-18(11-13-19)16-17-6-2-1-3-7-17/h1-13,22-23H,14-16H2,(H,29,30)/t22-,23+/m1/s1
InChIKeyHMXVGJGWQUYHIP-PKTZIBPZSA-N
XLogP5.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 67255937) is (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HMXVGJGWQUYHIP-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22ClNO3/c26-21-9-5-4-8-20(21)22-14-15-23(25(29)30)27(22)24(28)19-12-10-18(11-13-19)16-17-6-2-1-3-7-17/h1-13,22-23H,14-16H2,(H,29,30)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67255937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).