(3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid

C22H26N2O5 — CID 120978048

About (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978048) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 120978048
• Molecular Formula: C22H26N2O5
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.18
• IUPAC Name: (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1noc(C)c1COc1ccc(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
• InChI: InChI=1S/C22H26N2O5/c1-13-20(14(2)29-23-13)12-28-17-7-3-15(4-8-17)9-21(25)24-10-18(16-5-6-16)19(11-24)22(26)27/h3-4,7-8,16,18-19H,5-6,9-12H2,1-2H3,(H,26,27)/t18-,19+/m1/s1
• InChIKey: NCUCDGNAWZGEOQ-MOPGFXCFSA-N
• XLogP: 2.98
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid (CID 120978048) is (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid is Cc1noc(C)c1COc1ccc(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1.

What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?

The InChIKey is NCUCDGNAWZGEOQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-20(14(2)29-23-13)12-28-17-7-3-15(4-8-17)9-21(25)24-10-18(16-5-6-16)19(11-24)22(26)27/h3-4,7-8,16,18-19H,5-6,9-12H2,1-2H3,(H,26,27)/t18-,19+/m1/s1.

What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?

(3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).