methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate

C18H18F3NO4 — CID 67463888

IUPACmethyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)OC)COC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18F3NO4/c1-3-4-16(23)22-12(5-6-17(24)25-2)9-26-10-15(22)11-7-13(19)18(21)14(20)8-11/h3,5-8,12,15H,1,4,9-10H2,2H3/b6-5+/t12-,15-/m0/s1
InChIKeyLQUQVRBYKSECSL-MAPJRGFJSA-N
MW369.34 g/mol
LogP2.68
Rot. Bonds5

About methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate

methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate (PubChem CID 67463888) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate
PubChem CID67463888
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Namemethyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)OC)COC[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18F3NO4/c1-3-4-16(23)22-12(5-6-17(24)25-2)9-26-10-15(22)11-7-13(19)18(21)14(20)8-11/h3,5-8,12,15H,1,4,9-10H2,2H3/b6-5+/t12-,15-/m0/s1
InChIKeyLQUQVRBYKSECSL-MAPJRGFJSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]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

2,2-Dimethyl-1-(3-phenylmorpholin-4-yl)propan-1-one
CID 110728326
ethyl (E)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134151932
(2S)-1-(Trifluoroacetyl)-2beta-phenyl-3alpha-acetoxypiperidine
CID 12035421
[(2R,3R)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] acetate
CID 135015896
(5R,6S)-7-(tert-Butoxycarbonyl)-6-phenyl-7-aza-1-oxa-spiro[4.5]dec-3-ene
CID 11404273
ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
CID 14644079
[2-(2,5-Dioxopyrrol-1-yl)-2-phenylethyl] acetate
CID 19962428
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2479182
5-[2-(4-Fluorophenyl)morpholine-4-carbonyl]-1-(2-methoxyethyl)pyridin-2-one
CID 47049446
(1-Benzyl-5-fluoro-6-oxo-2,3-dihydropyridin-2-yl)methyl 2-fluoroprop-2-enoate
CID 11460966
3-(3,4-Difluorophenyl)-5-oxomorpholine-4-carboxylic acid
CID 15550632
tert-butyl 2-[(Z)-3-ethoxy-1-(4-fluorophenyl)-3-oxoprop-1-enyl]morpholine-4-carboxylate
CID 17979173

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate (CID 67463888) is methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate is C=CCC(=O)N1[C@@H](/C=C/C(=O)OC)COC[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
The InChIKey is LQUQVRBYKSECSL-MAPJRGFJSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-3-4-16(23)22-12(5-6-17(24)25-2)9-26-10-15(22)11-7-13(19)18(21)14(20)8-11/h3,5-8,12,15H,1,4,9-10H2,2H3/b6-5+/t12-,15-/m0/s1.
What are the key properties of methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate has a molecular weight of 369.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3S,5R)-4-but-3-enoyl-5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate is sourced from PubChem (CID 67463888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).