2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

C20H33F2N3O3 — CID 135144999

About 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 135144999) has the molecular formula C20H33F2N3O3 and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
• PubChem CID: 135144999
• Molecular Formula: C20H33F2N3O3
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.25
• IUPAC Name: 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
• SMILES: CC(C)(O)[C@H]1CC(F)(F)CN1C1CCN(C2CC3(CCN(C(=O)O)C3)C2)CC1
• InChI: InChI=1S/C20H33F2N3O3/c1-18(2,28)16-11-20(21,22)13-25(16)14-3-6-23(7-4-14)15-9-19(10-15)5-8-24(12-19)17(26)27/h14-16,28H,3-13H2,1-2H3,(H,26,27)/t15?,16-,19?/m1/s1
• InChIKey: OBEDJRDTHIYGJM-KOHRHEQBSA-N
• XLogP: 2.46
• TPSA: 67.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?

The IUPAC name of 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (CID 135144999) is 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.

What is the SMILES notation for 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?

The canonical SMILES for 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is CC(C)(O)[C@H]1CC(F)(F)CN1C1CCN(C2CC3(CCN(C(=O)O)C3)C2)CC1.

What is the InChIKey of 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?

The InChIKey is OBEDJRDTHIYGJM-KOHRHEQBSA-N. The full InChI is InChI=1S/C20H33F2N3O3/c1-18(2,28)16-11-20(21,22)13-25(16)14-3-6-23(7-4-14)15-9-19(10-15)5-8-24(12-19)17(26)27/h14-16,28H,3-13H2,1-2H3,(H,26,27)/t15?,16-,19?/m1/s1.

What are the key properties of 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?

2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 401.50 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 135144999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).