(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide

C28H36FN3O5 — CID 92994481

About (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 92994481) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 92994481
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: O=C(NCCN1CCCC1)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1ccccc1F
• InChI: InChI=1S/C28H36FN3O5/c29-23-7-1-2-8-24(23)37-27(28(33)30-11-14-31-12-3-4-13-31)19-32(18-22-6-5-15-34-22)17-21-9-10-25-26(16-21)36-20-35-25/h1-2,7-10,16,22,27H,3-6,11-15,17-20H2,(H,30,33)/t22-,27-/m0/s1
• InChIKey: YXBOXFZQKMGSAA-CUNXSJBXSA-N
• XLogP: 3.19
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 92994481) is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(NCCN1CCCC1)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1ccccc1F.

What is the InChIKey of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is YXBOXFZQKMGSAA-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H36FN3O5/c29-23-7-1-2-8-24(23)37-27(28(33)30-11-14-31-12-3-4-13-31)19-32(18-22-6-5-15-34-22)17-21-9-10-25-26(16-21)36-20-35-25/h1-2,7-10,16,22,27H,3-6,11-15,17-20H2,(H,30,33)/t22-,27-/m0/s1.

What are the key properties of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide?

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 513.61 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 92994481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).