N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide

C25H32N2O6 — CID 59531065

About N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide

N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide (PubChem CID 59531065) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
• PubChem CID: 59531065
• Molecular Formula: C25H32N2O6
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
• SMILES: COc1ccc(OCCC(=O)N[C@@H](CN2CCCC2)[C@@H](O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C25H32N2O6/c1-30-19-5-7-20(8-6-19)31-13-10-24(28)26-21(17-27-11-2-3-12-27)25(29)18-4-9-22-23(16-18)33-15-14-32-22/h4-9,16,21,25,29H,2-3,10-15,17H2,1H3,(H,26,28)/t21-,25-/m0/s1
• InChIKey: NKTDMOXKOFSUIO-OFVILXPXSA-N
• XLogP: 2.55
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The IUPAC name of N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide (CID 59531065) is N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide.

What is the SMILES notation for N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The canonical SMILES for N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide is COc1ccc(OCCC(=O)N[C@@H](CN2CCCC2)[C@@H](O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The InChIKey is NKTDMOXKOFSUIO-OFVILXPXSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-30-19-5-7-20(8-6-19)31-13-10-24(28)26-21(17-27-11-2-3-12-27)25(29)18-4-9-22-23(16-18)33-15-14-32-22/h4-9,16,21,25,29H,2-3,10-15,17H2,1H3,(H,26,28)/t21-,25-/m0/s1.

What are the key properties of N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide has a molecular weight of 456.54 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 59531065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).