(2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid

C25H22BrNO4 — CID 150508297

IUPAC(2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3ccccc3Br)CC[C@H]2C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C25H22BrNO4/c1-31-23-15-17(11-12-18(23)16-7-3-2-4-8-16)24(28)27-21(13-14-22(27)25(29)30)19-9-5-6-10-20(19)26/h2-12,15,21-22H,13-14H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyHZHHAHTUNYCMSA-YADHBBJMSA-N
MW480.36 g/mol
LogP5.56
Rot. Bonds5

About (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 150508297) has the molecular formula C25H22BrNO4 and a molecular weight of 480.36 g/mol. Its IUPAC name is (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID150508297
Molecular FormulaC25H22BrNO4
Molecular Weight480.36 g/mol
Exact Mass479.07
IUPAC Name(2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3ccccc3Br)CC[C@H]2C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C25H22BrNO4/c1-31-23-15-17(11-12-18(23)16-7-3-2-4-8-16)24(28)27-21(13-14-22(27)25(29)30)19-9-5-6-10-20(19)26/h2-12,15,21-22H,13-14H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyHZHHAHTUNYCMSA-YADHBBJMSA-N
XLogP5.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid (CID 150508297) is (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3ccccc3Br)CC[C@H]2C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HZHHAHTUNYCMSA-YADHBBJMSA-N. The full InChI is InChI=1S/C25H22BrNO4/c1-31-23-15-17(11-12-18(23)16-7-3-2-4-8-16)24(28)27-21(13-14-22(27)25(29)30)19-9-5-6-10-20(19)26/h2-12,15,21-22H,13-14H2,1H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 480.36 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-bromophenyl)-1-(3-methoxy-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150508297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).