ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate

C29H37F2NO5 — CID 11677980

About ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate

ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate (PubChem CID 11677980) has the molecular formula C29H37F2NO5 and a molecular weight of 517.61 g/mol. Its IUPAC name is ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate
• PubChem CID: 11677980
• Molecular Formula: C29H37F2NO5
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate
• SMILES: CCOC(=O)CCc1cc(F)c(F)c(OC[C@@H](CNC(C)(C)CC2Cc3ccccc3C2)OC(C)=O)c1
• InChI: InChI=1S/C29H37F2NO5/c1-5-35-27(34)11-10-20-14-25(30)28(31)26(15-20)36-18-24(37-19(2)33)17-32-29(3,4)16-21-12-22-8-6-7-9-23(22)13-21/h6-9,14-15,21,24,32H,5,10-13,16-18H2,1-4H3/t24-/m1/s1
• InChIKey: VXTFRAHRKDCXTH-XMMPIXPASA-N
• XLogP: 4.94
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate?

The IUPAC name of ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate (CID 11677980) is ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate is CCOC(=O)CCc1cc(F)c(F)c(OC[C@@H](CNC(C)(C)CC2Cc3ccccc3C2)OC(C)=O)c1.

What is the InChIKey of ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate?

The InChIKey is VXTFRAHRKDCXTH-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37F2NO5/c1-5-35-27(34)11-10-20-14-25(30)28(31)26(15-20)36-18-24(37-19(2)33)17-32-29(3,4)16-21-12-22-8-6-7-9-23(22)13-21/h6-9,14-15,21,24,32H,5,10-13,16-18H2,1-4H3/t24-/m1/s1.

What are the key properties of ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate?

ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate has a molecular weight of 517.61 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate is sourced from PubChem (CID 11677980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).