(2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C21H21F2NO5 — CID 170085797

About (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 170085797) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
• PubChem CID: 170085797
• Molecular Formula: C21H21F2NO5
• Molecular Weight: 405.40 g/mol
• Exact Mass: 405.14
• IUPAC Name: (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
• SMILES: O=C(O)[C@@H](Cc1cccc(OCc2ccc3c(c2)OC(F)(F)O3)c1)[C@H]1CCNC1
• InChI: InChI=1S/C21H21F2NO5/c22-21(23)28-18-5-4-14(10-19(18)29-21)12-27-16-3-1-2-13(8-16)9-17(20(25)26)15-6-7-24-11-15/h1-5,8,10,15,17,24H,6-7,9,11-12H2,(H,25,26)/t15-,17-/m0/s1
• InChIKey: JGWLENABGODDCB-RDJZCZTQSA-N
• XLogP: 3.44
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.40
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

The IUPAC name of (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 170085797) is (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

What is the SMILES notation for (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

The canonical SMILES for (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)[C@@H](Cc1cccc(OCc2ccc3c(c2)OC(F)(F)O3)c1)[C@H]1CCNC1.

What is the InChIKey of (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

The InChIKey is JGWLENABGODDCB-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H21F2NO5/c22-21(23)28-18-5-4-14(10-19(18)29-21)12-27-16-3-1-2-13(8-16)9-17(20(25)26)15-6-7-24-11-15/h1-5,8,10,15,17,24H,6-7,9,11-12H2,(H,25,26)/t15-,17-/m0/s1.

What are the key properties of (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

(2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 405.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 170085797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).