ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate

C28H36ClF2NO4 — CID 58580638

IUPACethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C28H36ClF2NO4/c1-4-35-28(34)10-9-21-14-25(29)27(31)15-24(21)19(3)36-17-23(33)16-32-11-5-6-22(32)12-20-8-7-18(2)26(30)13-20/h7-8,13-15,19,22-23,33H,4-6,9-12,16-17H2,1-3H3/t19-,22+,23-/m1/s1
InChIKeyRFAXCOBUDIPHGR-WTIAFYNJSA-N
MW524.05 g/mol
LogP5.57
Rot. Bonds12

About ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate

ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (PubChem CID 58580638) has the molecular formula C28H36ClF2NO4 and a molecular weight of 524.05 g/mol. Its IUPAC name is ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
PubChem CID58580638
Molecular FormulaC28H36ClF2NO4
Molecular Weight524.05 g/mol
Exact Mass523.23
IUPAC Nameethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C28H36ClF2NO4/c1-4-35-28(34)10-9-21-14-25(29)27(31)15-24(21)19(3)36-17-23(33)16-32-11-5-6-22(32)12-20-8-7-18(2)26(30)13-20/h7-8,13-15,19,22-23,33H,4-6,9-12,16-17H2,1-3H3/t19-,22+,23-/m1/s1
InChIKeyRFAXCOBUDIPHGR-WTIAFYNJSA-N
XLogP5.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.05
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[5-chloro-4-fluoro-2-[(1R)-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-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (CID 58580638) is ethyl 3-[5-chloro-4-fluoro-2-[(1R)-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-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is CCOC(=O)CCc1cc(Cl)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
The InChIKey is RFAXCOBUDIPHGR-WTIAFYNJSA-N. The full InChI is InChI=1S/C28H36ClF2NO4/c1-4-35-28(34)10-9-21-14-25(29)27(31)15-24(21)19(3)36-17-23(33)16-32-11-5-6-22(32)12-20-8-7-18(2)26(30)13-20/h7-8,13-15,19,22-23,33H,4-6,9-12,16-17H2,1-3H3/t19-,22+,23-/m1/s1.
What are the key properties of ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate has a molecular weight of 524.05 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is sourced from PubChem (CID 58580638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).