(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

C22H21N3O3 — CID 70762017

IUPAC(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2ccnc2-c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21N3O3/c26-20(15-24-12-11-23-21(24)17-9-5-2-6-10-17)25-13-18(19(14-25)22(27)28)16-7-3-1-4-8-16/h1-12,18-19H,13-15H2,(H,27,28)/t18-,19+/m0/s1
InChIKeyAQNQXSJPBJZFNR-RBUKOAKNSA-N
MW375.43 g/mol
LogP2.88
Rot. Bonds5

About (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70762017) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70762017
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2ccnc2-c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H21N3O3/c26-20(15-24-12-11-23-21(24)17-9-5-2-6-10-17)25-13-18(19(14-25)22(27)28)16-7-3-1-4-8-16/h1-12,18-19H,13-15H2,(H,27,28)/t18-,19+/m0/s1
InChIKeyAQNQXSJPBJZFNR-RBUKOAKNSA-N
XLogP2.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 70762017) is (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2ccnc2-c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AQNQXSJPBJZFNR-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-20(15-24-12-11-23-21(24)17-9-5-2-6-10-17)25-13-18(19(14-25)22(27)28)16-7-3-1-4-8-16/h1-12,18-19H,13-15H2,(H,27,28)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70762017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).