ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate

C31H44FNO4 — CID 58572430

About ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate (PubChem CID 58572430) has the molecular formula C31H44FNO4 and a molecular weight of 513.69 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate
• PubChem CID: 58572430
• Molecular Formula: C31H44FNO4
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.33
• IUPAC Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate
• SMILES: CCOC(=O)CCc1cc(C)c(F)cc1[C@@H](CC)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C31H44FNO4/c1-6-29(27-17-28(32)21(3)14-25(27)12-13-30(35)36-7-2)37-20-26(34)19-33-31(4,5)18-22-15-23-10-8-9-11-24(23)16-22/h8-11,14,17,22,26,29,33-34H,6-7,12-13,15-16,18-20H2,1-5H3/t26-,29-/m1/s1
• InChIKey: OAKJPVWKGVAMKW-GGXMVOPNSA-N
• XLogP: 5.63
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate (CID 58572430) is ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate is CCOC(=O)CCc1cc(C)c(F)cc1[C@@H](CC)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate?

The InChIKey is OAKJPVWKGVAMKW-GGXMVOPNSA-N. The full InChI is InChI=1S/C31H44FNO4/c1-6-29(27-17-28(32)21(3)14-25(27)12-13-30(35)36-7-2)37-20-26(34)19-33-31(4,5)18-22-15-23-10-8-9-11-24(23)16-22/h8-11,14,17,22,26,29,33-34H,6-7,12-13,15-16,18-20H2,1-5H3/t26-,29-/m1/s1.

What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate?

ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate has a molecular weight of 513.69 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate is sourced from PubChem (CID 58572430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).