ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]prop-2-enoate

C31H42FNO4 — CID 123145195

About ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]prop-2-enoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]prop-2-enoate (PubChem CID 123145195) has the molecular formula C31H42FNO4 and a molecular weight of 511.68 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]butyl]-6-fluorophenyl]prop-2-enoate.

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]butyl]-6-fluorophenyl]prop-2-enoate
• PubChem CID: 123145195
• Molecular Formula: C31H42FNO4
• Molecular Weight: 511.68 g/mol
• Exact Mass: 511.31
• IUPAC Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]prop-2-enoate
• SMILES: CCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(F)c1C=CC(=O)OCC
• InChI: InChI=1S/C31H42FNO4/c1-5-10-29(27-13-9-14-28(32)26(27)15-16-30(35)36-6-2)37-21-25(34)20-33-31(3,4)19-22-17-23-11-7-8-12-24(23)18-22/h7-9,11-16,22,25,29,33-34H,5-6,10,17-21H2,1-4H3/t25-,29-/m1/s1
• InChIKey: GJHZUPFDMVWPGK-VAVYLYDRSA-N
• XLogP: 5.79
• 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	511.68
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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]butyl]-6-fluorophenyl]prop-2-enoate?

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]butyl]-6-fluorophenyl]prop-2-enoate (CID 123145195) is ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]prop-2-enoate.

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]butyl]-6-fluorophenyl]prop-2-enoate?

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]butyl]-6-fluorophenyl]prop-2-enoate is CCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(F)c1C=CC(=O)OCC.

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]butyl]-6-fluorophenyl]prop-2-enoate?

The InChIKey is GJHZUPFDMVWPGK-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H42FNO4/c1-5-10-29(27-13-9-14-28(32)26(27)15-16-30(35)36-6-2)37-21-25(34)20-33-31(3,4)19-22-17-23-11-7-8-12-24(23)18-22/h7-9,11-16,22,25,29,33-34H,5-6,10,17-21H2,1-4H3/t25-,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]butyl]-6-fluorophenyl]prop-2-enoate?

ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]prop-2-enoate has a molecular weight of 511.68 g/mol, XLogP of 5.79, 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]butyl]-6-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 123145195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).