[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C17H18F3NO5S — CID 8935228

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F3NO5S/c1-11(16(23)21-14-8-9-27(24,25)10-14)26-15(22)7-4-12-2-5-13(6-3-12)17(18,19)20/h2-7,11,14H,8-10H2,1H3,(H,21,23)/b7-4+/t11-,14-/m0/s1
InChIKeyCEGKYURDESZNMM-VKNKMKLNSA-N
MW405.39 g/mol
LogP1.95
Rot. Bonds5

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 8935228) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID8935228
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F3NO5S/c1-11(16(23)21-14-8-9-27(24,25)10-14)26-15(22)7-4-12-2-5-13(6-3-12)17(18,19)20/h2-7,11,14H,8-10H2,1H3,(H,21,23)/b7-4+/t11-,14-/m0/s1
InChIKeyCEGKYURDESZNMM-VKNKMKLNSA-N
XLogP1.95
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate 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

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935540
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8738968
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064991
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935205
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935210
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 45353287
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 8935228) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is CEGKYURDESZNMM-VKNKMKLNSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-11(16(23)21-14-8-9-27(24,25)10-14)26-15(22)7-4-12-2-5-13(6-3-12)17(18,19)20/h2-7,11,14H,8-10H2,1H3,(H,21,23)/b7-4+/t11-,14-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 405.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8935228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).