ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate

About ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate (PubChem CID 58580724) has the molecular formula C28H34F3NO4 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name	ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate
PubChem CID	58580724
Molecular Formula	C28H34F3NO4
Molecular Weight	505.58 g/mol
Exact Mass	505.24
IUPAC Name	ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate
SMILES	CCOC(=O)/C=C/c1ccccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C28H34F3NO4/c1-3-35-27(34)15-12-22-7-4-5-9-26(22)20(2)36-19-25(33)18-32-16-6-8-24(32)17-21-10-13-23(14-11-21)28(29,30)31/h4-5,7,9-15,20,24-25,33H,3,6,8,16-19H2,1-2H3/b15-12+/t20-,24+,25-/m1/s1
InChIKey	HGTLRKACUFEEBP-FWLSNVTESA-N
XLogP	5.43
TPSA	59.00 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate (CID 58580724) is ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate?

The InChIKey is HGTLRKACUFEEBP-FWLSNVTESA-N. The full InChI is InChI=1S/C28H34F3NO4/c1-3-35-27(34)15-12-22-7-4-5-9-26(22)20(2)36-19-25(33)18-32-16-6-8-24(32)17-21-10-13-23(14-11-21)28(29,30)31/h4-5,7,9-15,20,24-25,33H,3,6,8,16-19H2,1-2H3/b15-12+/t20-,24+,25-/m1/s1.

What are the key properties of ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate?

ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate has a molecular weight of 505.58 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58580724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).