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

C27H36ClF2NO4 — CID 10255828

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

ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride (PubChem CID 10255828) has the molecular formula C27H36ClF2NO4 and a molecular weight of 512.04 g/mol. Its IUPAC name is ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride
• PubChem CID: 10255828
• Molecular Formula: C27H36ClF2NO4
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.23
• IUPAC Name: ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride
• SMILES: CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(F)c1F.Cl
• InChI: InChI=1S/C27H35F2NO4.ClH/c1-4-33-24(32)12-10-19-9-11-23(26(29)25(19)28)34-17-22(31)16-30-27(2,3)15-18-13-20-7-5-6-8-21(20)14-18;/h5-9,11,18,22,30-31H,4,10,12-17H2,1-3H3;1H/t22-;/m1./s1
• InChIKey: LNRRPZMPUWAFRP-VZYDHVRKSA-N
• XLogP: 4.80
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride (CID 10255828) is ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride.

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

The canonical SMILES for ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride is CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(F)c1F.Cl.

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

The InChIKey is LNRRPZMPUWAFRP-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H35F2NO4.ClH/c1-4-33-24(32)12-10-19-9-11-23(26(29)25(19)28)34-17-22(31)16-30-27(2,3)15-18-13-20-7-5-6-8-21(20)14-18;/h5-9,11,18,22,30-31H,4,10,12-17H2,1-3H3;1H/t22-;/m1./s1.

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

ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride has a molecular weight of 512.04 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride is sourced from PubChem (CID 10255828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).