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

C22H23ClN2O4 — CID 67258496

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H23ClN2O4/c23-18-4-2-1-3-17(18)19-9-10-20(22(27)28)25(19)21(26)15-5-7-16(8-6-15)24-11-13-29-14-12-24/h1-8,19-20H,9-14H2,(H,27,28)/t19-,20+/m1/s1
InChIKeyZCVCOYQUHBVGRA-UXHICEINSA-N
MW414.89 g/mol
LogP3.61
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 67258496) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID67258496
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H23ClN2O4/c23-18-4-2-1-3-17(18)19-9-10-20(22(27)28)25(19)21(26)15-5-7-16(8-6-15)24-11-13-29-14-12-24/h1-8,19-20H,9-14H2,(H,27,28)/t19-,20+/m1/s1
InChIKeyZCVCOYQUHBVGRA-UXHICEINSA-N
XLogP3.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.61
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-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid (CID 67258496) is (2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZCVCOYQUHBVGRA-UXHICEINSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c23-18-4-2-1-3-17(18)19-9-10-20(22(27)28)25(19)21(26)15-5-7-16(8-6-15)24-11-13-29-14-12-24/h1-8,19-20H,9-14H2,(H,27,28)/t19-,20+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 414.89 g/mol, XLogP of 3.61, 4 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-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).