1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C15H16F3NO2 — CID 167541464

IUPAC1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H](O)C1
InChIInChI=1S/C15H16F3NO2/c1-2-14(21)19-8-11(13(20)9-19)6-10-4-3-5-12(7-10)15(16,17)18/h2-5,7,11,13,20H,1,6,8-9H2/t11-,13-/m1/s1
InChIKeyBGCLDEDZDLEKJW-DGCLKSJQSA-N
MW299.29 g/mol
LogP2.25
Rot. Bonds3

About 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167541464) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167541464
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H](O)C1
InChIInChI=1S/C15H16F3NO2/c1-2-14(21)19-8-11(13(20)9-19)6-10-4-3-5-12(7-10)15(16,17)18/h2-5,7,11,13,20H,1,6,8-9H2/t11-,13-/m1/s1
InChIKeyBGCLDEDZDLEKJW-DGCLKSJQSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 137643602
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 97391952
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 97470438
(E)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 137637347
(E)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 137647562
(E)-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 137654821
(E)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 137657026
(E)-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 10140836
[(3R,4S)-4-phenyl-1-(trifluoroacetyl)pyrrolidin-3-yl]methanol
CID 86628523
[(3S,4R)-4-phenyl-1-(trifluoroacetyl)pyrrolidin-3-yl]methanol
CID 86628537
(2E)-1-(3-hydroxypyrrolidin-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 87599230
2,2,2-Trifluoro-1-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 87620317

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 167541464) is 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BGCLDEDZDLEKJW-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-2-14(21)19-8-11(13(20)9-19)6-10-4-3-5-12(7-10)15(16,17)18/h2-5,7,11,13,20H,1,6,8-9H2/t11-,13-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 299.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167541464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).