(5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one

C15H14F3NO3 — CID 150619849

IUPAC(5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one
SMILESO=C(C=C[C@H]1CCC(=O)N1)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)22-13-3-1-2-10(9-13)8-12(20)6-4-11-5-7-14(21)19-11/h1-4,6,9,11H,5,7-8H2,(H,19,21)/t11-/m0/s1
InChIKeyIVQZNBMBBPKMMI-NSHDSACASA-N
MW313.28 g/mol
LogP2.53
Rot. Bonds5

About (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one

(5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one (PubChem CID 150619849) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one
PubChem CID150619849
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name(5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one
SMILESO=C(C=C[C@H]1CCC(=O)N1)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)22-13-3-1-2-10(9-13)8-12(20)6-4-11-5-7-14(21)19-11/h1-4,6,9,11H,5,7-8H2,(H,19,21)/t11-/m0/s1
InChIKeyIVQZNBMBBPKMMI-NSHDSACASA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
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N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 99850234
1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
7-[2-[3-(trifluoromethoxy)phenyl]acetyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 167856689
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 116709170
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 120642674
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
2-cyclopropyl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetic acid
CID 107105253

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one (CID 150619849) is (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one is O=C(C=C[C@H]1CCC(=O)N1)Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one?
The InChIKey is IVQZNBMBBPKMMI-NSHDSACASA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)22-13-3-1-2-10(9-13)8-12(20)6-4-11-5-7-14(21)19-11/h1-4,6,9,11H,5,7-8H2,(H,19,21)/t11-/m0/s1.
What are the key properties of (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one?
(5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one has a molecular weight of 313.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-oxo-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 150619849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).