(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde

C16H16F3NO3 — CID 174484763

IUPAC(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC[C@H](Cc2ccccc2)N1C(=O)/C=C/CC(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)8-4-7-14(22)20-13(11-23-15(20)10-21)9-12-5-2-1-3-6-12/h1-7,10,13,15H,8-9,11H2/b7-4+/t13-,15?/m0/s1
InChIKeyKGEVKNJBXVAUJK-SYGJZSBJSA-N
MW327.30 g/mol
LogP2.49
Rot. Bonds5

About (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde

(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174484763) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde
PubChem CID174484763
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC[C@H](Cc2ccccc2)N1C(=O)/C=C/CC(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)8-4-7-14(22)20-13(11-23-15(20)10-21)9-12-5-2-1-3-6-12/h1-7,10,13,15H,8-9,11H2/b7-4+/t13-,15?/m0/s1
InChIKeyKGEVKNJBXVAUJK-SYGJZSBJSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(2R)-2-cyclopentyl-2-phenylpropanoyl]-1,3-oxazolidine-2-carbaldehyde
CID 174587136
(E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one
CID 139054022
4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde
CID 174614064
3,5-dibenzylmorpholine-4-carboxylic acid
CID 174864328
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
5,5,5-trifluoropent-2-enamide
CID 154272221
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-ol
CID 170024227
(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
CID 19561482
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde (CID 174484763) is (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde is O=CC1OC[C@H](Cc2ccccc2)N1C(=O)/C=C/CC(F)(F)F.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is KGEVKNJBXVAUJK-SYGJZSBJSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)8-4-7-14(22)20-13(11-23-15(20)10-21)9-12-5-2-1-3-6-12/h1-7,10,13,15H,8-9,11H2/b7-4+/t13-,15?/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde?
(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 327.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174484763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).