ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate

C28H35Cl2F2NO4 — CID 58580656

IUPACethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(F)cc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H35Cl2F2NO4/c1-3-27(22-15-26(32)25(31)14-19(22)8-10-28(35)36-4-2)37-17-21(34)16-33-11-5-6-20(33)12-18-7-9-23(29)24(30)13-18/h7,9,13-15,20-21,27,34H,3-6,8,10-12,16-17H2,1-2H3/t20-,21+,27+/m0/s1
InChIKeyPKQVFTQWYKRSCM-FYQCMVGJSA-N
MW558.49 g/mol
LogP6.30
Rot. Bonds13

About ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate (PubChem CID 58580656) has the molecular formula C28H35Cl2F2NO4 and a molecular weight of 558.49 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate
PubChem CID58580656
Molecular FormulaC28H35Cl2F2NO4
Molecular Weight558.49 g/mol
Exact Mass557.19
IUPAC Nameethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(F)cc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H35Cl2F2NO4/c1-3-27(22-15-26(32)25(31)14-19(22)8-10-28(35)36-4-2)37-17-21(34)16-33-11-5-6-20(33)12-18-7-9-23(29)24(30)13-18/h7,9,13-15,20-21,27,34H,3-6,8,10-12,16-17H2,1-2H3/t20-,21+,27+/m0/s1
InChIKeyPKQVFTQWYKRSCM-FYQCMVGJSA-N
XLogP6.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 56.30
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]propyl]-4,5-difluorophenyl]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]propyl]-4,5-difluorophenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate (CID 58580656) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]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]propyl]-4,5-difluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate is CCOC(=O)CCc1cc(F)c(F)cc1[C@@H](CC)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]propyl]-4,5-difluorophenyl]propanoate?
The InChIKey is PKQVFTQWYKRSCM-FYQCMVGJSA-N. The full InChI is InChI=1S/C28H35Cl2F2NO4/c1-3-27(22-15-26(32)25(31)14-19(22)8-10-28(35)36-4-2)37-17-21(34)16-33-11-5-6-20(33)12-18-7-9-23(29)24(30)13-18/h7,9,13-15,20-21,27,34H,3-6,8,10-12,16-17H2,1-2H3/t20-,21+,27+/m0/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]propyl]-4,5-difluorophenyl]propanoate?
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoate has a molecular weight of 558.49 g/mol, XLogP of 6.30, 13 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]propyl]-4,5-difluorophenyl]propanoate is sourced from PubChem (CID 58580656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).