methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate

C33H41NO4 — CID 67423577

About methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate

methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate (PubChem CID 67423577) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
• PubChem CID: 67423577
• Molecular Formula: C33H41NO4
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.30
• IUPAC Name: methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2ccccc2[C@@H](C)OC[C@@H](O)CNC(C)(C)CC2Cc3ccccc3C2)cc1C
• InChI: InChI=1S/C33H41NO4/c1-22-16-27(14-15-29(22)32(36)37-5)31-13-9-8-12-30(31)23(2)38-21-28(35)20-34-33(3,4)19-24-17-25-10-6-7-11-26(25)18-24/h6-16,23-24,28,34-35H,17-21H2,1-5H3/t23-,28+/m1/s1
• InChIKey: CULFPQZJQGFMTM-LXFBAYGMSA-N
• XLogP: 6.06
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate (CID 67423577) is methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate.

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

The canonical SMILES for methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate is COC(=O)c1ccc(-c2ccccc2[C@@H](C)OC[C@@H](O)CNC(C)(C)CC2Cc3ccccc3C2)cc1C.

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

The InChIKey is CULFPQZJQGFMTM-LXFBAYGMSA-N. The full InChI is InChI=1S/C33H41NO4/c1-22-16-27(14-15-29(22)32(36)37-5)31-13-9-8-12-30(31)23(2)38-21-28(35)20-34-33(3,4)19-24-17-25-10-6-7-11-26(25)18-24/h6-16,23-24,28,34-35H,17-21H2,1-5H3/t23-,28+/m1/s1.

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

methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate has a molecular weight of 515.69 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate is sourced from PubChem (CID 67423577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).