(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol

C23H29NO5 — CID 124816258

About (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol

(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 124816258) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
• PubChem CID: 124816258
• Molecular Formula: C23H29NO5
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.20
• IUPAC Name: (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
• SMILES: COc1ccccc1COC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H29NO5/c1-26-21-7-3-2-5-18(21)15-27-16-19(25)14-24-10-4-6-20(24)17-8-9-22-23(13-17)29-12-11-28-22/h2-3,5,7-9,13,19-20,25H,4,6,10-12,14-16H2,1H3/t19-,20-/m0/s1
• InChIKey: ADZQSQPKTPIPDH-PMACEKPBSA-N
• XLogP: 3.18
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?

The IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol (CID 124816258) is (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol is COc1ccccc1COC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?

The InChIKey is ADZQSQPKTPIPDH-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29NO5/c1-26-21-7-3-2-5-18(21)15-27-16-19(25)14-24-10-4-6-20(24)17-8-9-22-23(13-17)29-12-11-28-22/h2-3,5,7-9,13,19-20,25H,4,6,10-12,14-16H2,1H3/t19-,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol?

(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 399.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 124816258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).