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

C27H35F2NO4 — CID 10255829

IUPACethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(F)c1F
InChIInChI=1S/C27H35F2NO4/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/t22-/m1/s1
InChIKeyMUTJJHSFSSNMCR-JOCHJYFZSA-N
MW475.58 g/mol
LogP4.37
Rot. Bonds12

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

ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate (PubChem CID 10255829) has the molecular formula C27H35F2NO4 and a molecular weight of 475.58 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.

Molecular Properties

Compound Nameethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate
PubChem CID10255829
Molecular FormulaC27H35F2NO4
Molecular Weight475.58 g/mol
Exact Mass475.25
IUPAC Nameethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(F)c1F
InChIInChI=1S/C27H35F2NO4/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/t22-/m1/s1
InChIKeyMUTJJHSFSSNMCR-JOCHJYFZSA-N
XLogP4.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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?
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 (CID 10255829) 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.
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?
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 is CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(F)c1F.
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?
The InChIKey is MUTJJHSFSSNMCR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35F2NO4/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/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?
ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate has a molecular weight of 475.58 g/mol, XLogP of 4.37, 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 is sourced from PubChem (CID 10255829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).