ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate

C17H23FO4 — CID 58580703

IUPACethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)cc1[C@@H](CC)OC[C@H]1CO1
InChIInChI=1S/C17H23FO4/c1-3-16(22-11-14-10-21-14)15-9-13(18)7-5-12(15)6-8-17(19)20-4-2/h5,7,9,14,16H,3-4,6,8,10-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyLPUHCBPKRJCKPS-GDBMZVCRSA-N
MW310.37 g/mol
LogP3.19
Rot. Bonds9

About ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate

ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate (PubChem CID 58580703) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate
PubChem CID58580703
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Nameethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(F)cc1[C@@H](CC)OC[C@H]1CO1
InChIInChI=1S/C17H23FO4/c1-3-16(22-11-14-10-21-14)15-9-13(18)7-5-12(15)6-8-17(19)20-4-2/h5,7,9,14,16H,3-4,6,8,10-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyLPUHCBPKRJCKPS-GDBMZVCRSA-N
XLogP3.19
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5-chloro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]propanoate
CID 58572374
ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
CID 123854277
2-[[(1R)-1-(2-chloro-4,5-difluorophenyl)propoxy]methyl]oxirane
CID 58572708
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate
CID 58572430
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
ethyl 3-(5-fluoro-1-benzofuran-2-yl)propanoate
CID 114732712
ethyl (E)-5-[4-ethoxy-2-[1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]pent-4-enoate
CID 163997650
3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid
CID 67423791
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
CID 58580916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate (CID 58580703) is ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate is CCOC(=O)CCc1ccc(F)cc1[C@@H](CC)OC[C@H]1CO1.
What is the InChIKey of ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate?
The InChIKey is LPUHCBPKRJCKPS-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H23FO4/c1-3-16(22-11-14-10-21-14)15-9-13(18)7-5-12(15)6-8-17(19)20-4-2/h5,7,9,14,16H,3-4,6,8,10-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate?
ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate has a molecular weight of 310.37 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]propanoate is sourced from PubChem (CID 58580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).