ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate

C27H34Cl2FNO4 — CID 58580916

IUPACethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H34Cl2FNO4/c1-3-34-27(33)11-8-20-7-9-21(30)15-24(20)18(2)35-17-23(32)16-31-12-4-5-22(31)13-19-6-10-25(28)26(29)14-19/h6-7,9-10,14-15,18,22-23,32H,3-5,8,11-13,16-17H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyUWFDKYNSEUFLIL-YFXJRYMSSA-N
MW526.48 g/mol
LogP5.77
Rot. Bonds12

About ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate (PubChem CID 58580916) has the molecular formula C27H34Cl2FNO4 and a molecular weight of 526.48 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
PubChem CID58580916
Molecular FormulaC27H34Cl2FNO4
Molecular Weight526.48 g/mol
Exact Mass525.18
IUPAC Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H34Cl2FNO4/c1-3-34-27(33)11-8-20-7-9-21(30)15-24(20)18(2)35-17-23(32)16-31-12-4-5-22(31)13-19-6-10-25(28)26(29)14-19/h6-7,9-10,14-15,18,22-23,32H,3-5,8,11-13,16-17H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyUWFDKYNSEUFLIL-YFXJRYMSSA-N
XLogP5.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate (CID 58580916) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?
The InChIKey is UWFDKYNSEUFLIL-YFXJRYMSSA-N. The full InChI is InChI=1S/C27H34Cl2FNO4/c1-3-34-27(33)11-8-20-7-9-21(30)15-24(20)18(2)35-17-23(32)16-31-12-4-5-22(31)13-19-6-10-25(28)26(29)14-19/h6-7,9-10,14-15,18,22-23,32H,3-5,8,11-13,16-17H2,1-2H3/t18-,22+,23-/m1/s1.
What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate?
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate has a molecular weight of 526.48 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate is sourced from PubChem (CID 58580916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).