ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate

C29H38F3NO5 — CID 58580913

IUPACethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1c(OC(F)F)cccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C29H38F3NO5/c1-4-36-28(35)13-12-25-24(8-5-9-27(25)38-29(31)32)20(3)37-18-23(34)17-33-14-6-7-22(33)15-21-11-10-19(2)26(30)16-21/h5,8-11,16,20,22-23,29,34H,4,6-7,12-15,17-18H2,1-3H3/t20-,22+,23-/m1/s1
InChIKeyGHRXIQXRMBUYQZ-AKIFATBCSA-N
MW537.62 g/mol
LogP5.38
Rot. Bonds14

About ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate

ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (PubChem CID 58580913) has the molecular formula C29H38F3NO5 and a molecular weight of 537.62 g/mol. Its IUPAC name is ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
PubChem CID58580913
Molecular FormulaC29H38F3NO5
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Nameethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1c(OC(F)F)cccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C29H38F3NO5/c1-4-36-28(35)13-12-25-24(8-5-9-27(25)38-29(31)32)20(3)37-18-23(34)17-33-14-6-7-22(33)15-21-11-10-19(2)26(30)16-21/h5,8-11,16,20,22-23,29,34H,4,6-7,12-15,17-18H2,1-3H3/t20-,22+,23-/m1/s1
InChIKeyGHRXIQXRMBUYQZ-AKIFATBCSA-N
XLogP5.38
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-(difluoromethoxy)-6-[(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-[2-(difluoromethoxy)-6-[(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-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (CID 58580913) is ethyl 3-[2-(difluoromethoxy)-6-[(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-[2-(difluoromethoxy)-6-[(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-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is CCOC(=O)CCc1c(OC(F)F)cccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
The InChIKey is GHRXIQXRMBUYQZ-AKIFATBCSA-N. The full InChI is InChI=1S/C29H38F3NO5/c1-4-36-28(35)13-12-25-24(8-5-9-27(25)38-29(31)32)20(3)37-18-23(34)17-33-14-6-7-22(33)15-21-11-10-19(2)26(30)16-21/h5,8-11,16,20,22-23,29,34H,4,6-7,12-15,17-18H2,1-3H3/t20-,22+,23-/m1/s1.
What are the key properties of ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate?
ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate has a molecular weight of 537.62 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(difluoromethoxy)-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is sourced from PubChem (CID 58580913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).