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

C31H45NO5 — CID 70867374

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

ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate (PubChem CID 70867374) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol. Its IUPAC name is ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate
• PubChem CID: 70867374
• Molecular Formula: C31H45NO5
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.33
• IUPAC Name: ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(OCC)cc1C(C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C31H45NO5/c1-6-35-28-14-12-24(13-15-30(34)36-7-2)29(18-28)22(3)37-21-27(33)20-32-31(4,5)19-23-16-25-10-8-9-11-26(25)17-23/h8-12,14,18,22-23,27,32-33H,6-7,13,15-17,19-21H2,1-5H3/t22?,27-/m1/s1
• InChIKey: UOOOAUPCVHZRON-RZIURPKCSA-N
• XLogP: 5.19
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate (CID 70867374) is ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate.

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

The canonical SMILES for ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate is CCOC(=O)CCc1ccc(OCC)cc1C(C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

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

The InChIKey is UOOOAUPCVHZRON-RZIURPKCSA-N. The full InChI is InChI=1S/C31H45NO5/c1-6-35-28-14-12-24(13-15-30(34)36-7-2)29(18-28)22(3)37-21-27(33)20-32-31(4,5)19-23-16-25-10-8-9-11-26(25)17-23/h8-12,14,18,22-23,27,32-33H,6-7,13,15-17,19-21H2,1-5H3/t22?,27-/m1/s1.

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

ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate has a molecular weight of 511.70 g/mol, XLogP of 5.19, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate is sourced from PubChem (CID 70867374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).