(E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one

C17H20F3NO3 — CID 171536956

IUPAC(E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
SMILESCOC/C=C/C(=O)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3NO3/c1-23-10-2-3-16(22)21-9-8-15(11-21)24-12-13-4-6-14(7-5-13)17(18,19)20/h2-7,15H,8-12H2,1H3/b3-2+/t15-/m0/s1
InChIKeyIBHZNCXUTCLPSW-FAAWYNLUSA-N
MW343.35 g/mol
LogP3.03
Rot. Bonds6

About (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 171536956) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID171536956
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name(E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
SMILESCOC/C=C/C(=O)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3NO3/c1-23-10-2-3-16(22)21-9-8-15(11-21)24-12-13-4-6-14(7-5-13)17(18,19)20/h2-7,15H,8-12H2,1H3/b3-2+/t15-/m0/s1
InChIKeyIBHZNCXUTCLPSW-FAAWYNLUSA-N
XLogP3.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one (CID 171536956) is (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one is COC/C=C/C(=O)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is IBHZNCXUTCLPSW-FAAWYNLUSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-23-10-2-3-16(22)21-9-8-15(11-21)24-12-13-4-6-14(7-5-13)17(18,19)20/h2-7,15H,8-12H2,1H3/b3-2+/t15-/m0/s1.
What are the key properties of (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 343.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 171536956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).