(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one

C16H18F3NO2 — CID 142754369

IUPAC(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one
SMILESC=C(C)[C@@H](CC(=O)N1COC[C@@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-11(2)13(16(17,18)19)8-15(21)20-10-22-9-14(20)12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3/t13-,14-/m1/s1
InChIKeyHTOALHPAGUJKIL-ZIAGYGMSSA-N
MW313.32 g/mol
LogP3.69
Rot. Bonds4

About (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one

(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one (PubChem CID 142754369) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one.

Molecular Properties

Compound Name(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one
PubChem CID142754369
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one
SMILESC=C(C)[C@@H](CC(=O)N1COC[C@@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-11(2)13(16(17,18)19)8-15(21)20-10-22-9-14(20)12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3/t13-,14-/m1/s1
InChIKeyHTOALHPAGUJKIL-ZIAGYGMSSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
2-Pyrrolidinone, 5-(octyloxy)-1-((3-(trifluoromethyl)phenyl)methyl)-, (+-)-
CID 3077966
2-Pyrrolidinone, 5-(octyloxy)-1-((4-(trifluoromethyl)phenyl)methyl)-, (+-)-
CID 3077967
2-Pyrrolidinone, 1-((3-fluorophenyl)methyl)-5-(octyloxy)-, (+-)-
CID 3077972
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-5-(octyloxy)-, (+-)-
CID 3077973
2,2-Dimethyl-1-(3-phenylmorpholin-4-yl)propan-1-one
CID 110728326
4-Benzyl-2,2-dimethyl-3-propionyl-1,3-oxazolidine
CID 11842087

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one?
The IUPAC name of (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one (CID 142754369) is (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one.
What is the SMILES notation for (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one?
The canonical SMILES for (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one is C=C(C)[C@@H](CC(=O)N1COC[C@@H]1c1ccccc1)C(F)(F)F.
What is the InChIKey of (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one?
The InChIKey is HTOALHPAGUJKIL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-11(2)13(16(17,18)19)8-15(21)20-10-22-9-14(20)12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3/t13-,14-/m1/s1.
What are the key properties of (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one?
(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one has a molecular weight of 313.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one is sourced from PubChem (CID 142754369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).