ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate

C28H36F3NO4 — CID 58580935

IUPACethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)c(F)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C28H36F3NO4/c1-4-35-26(34)12-10-21-9-11-24(29)28(31)27(21)19(3)36-17-23(33)16-32-13-5-6-22(32)14-20-8-7-18(2)25(30)15-20/h7-9,11,15,19,22-23,33H,4-6,10,12-14,16-17H2,1-3H3/t19?,22-,23+/m0/s1
InChIKeyKQRPDVIXVAWOHL-NWZLQDFTSA-N
MW507.59 g/mol
LogP5.05
Rot. Bonds12

About ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate

ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (PubChem CID 58580935) has the molecular formula C28H36F3NO4 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
PubChem CID58580935
Molecular FormulaC28H36F3NO4
Molecular Weight507.59 g/mol
Exact Mass507.26
IUPAC Nameethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)c(F)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C28H36F3NO4/c1-4-35-26(34)12-10-21-9-11-24(29)28(31)27(21)19(3)36-17-23(33)16-32-13-5-6-22(32)14-20-8-7-18(2)25(30)15-20/h7-9,11,15,19,22-23,33H,4-6,10,12-14,16-17H2,1-3H3/t19?,22-,23+/m0/s1
InChIKeyKQRPDVIXVAWOHL-NWZLQDFTSA-N
XLogP5.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (CID 58580935) is ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is CCOC(=O)CCc1ccc(F)c(F)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
The InChIKey is KQRPDVIXVAWOHL-NWZLQDFTSA-N. The full InChI is InChI=1S/C28H36F3NO4/c1-4-35-26(34)12-10-21-9-11-24(29)28(31)27(21)19(3)36-17-23(33)16-32-13-5-6-22(32)14-20-8-7-18(2)25(30)15-20/h7-9,11,15,19,22-23,33H,4-6,10,12-14,16-17H2,1-3H3/t19?,22-,23+/m0/s1.
What are the key properties of ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate has a molecular weight of 507.59 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,4-difluoro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is sourced from PubChem (CID 58580935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).