methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate

C17H17NO4 — CID 10804085

IUPACmethyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate
SMILESC#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1C/C=C/C(=O)OC
InChIInChI=1S/C17H17NO4/c1-3-14-16(22-12-13-8-5-4-6-9-13)17(20)18(14)11-7-10-15(19)21-2/h1,4-10,14,16H,11-12H2,2H3/b10-7+/t14-,16+/m1/s1
InChIKeyGEQUXENRRZTCQU-PPEJIECUSA-N
MW299.33 g/mol
LogP1.14
Rot. Bonds6

About methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate

methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate (PubChem CID 10804085) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate
PubChem CID10804085
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate
SMILESC#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1C/C=C/C(=O)OC
InChIInChI=1S/C17H17NO4/c1-3-14-16(22-12-13-8-5-4-6-9-13)17(20)18(14)11-7-10-15(19)21-2/h1,4-10,14,16H,11-12H2,2H3/b10-7+/t14-,16+/m1/s1
InChIKeyGEQUXENRRZTCQU-PPEJIECUSA-N
XLogP1.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate with MolForge

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Related Compounds

(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 15470886
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
4-(2-bromophenyl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 11245716
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
methyl (3S,9aR)-5-oxo-7-phenyl-6-phenylmethoxy-1,2,3,6,7,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 11143654
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
methyl (E)-3-[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enoate
CID 10940093
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526337
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate (CID 10804085) is methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate is C#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1C/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate?
The InChIKey is GEQUXENRRZTCQU-PPEJIECUSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-14-16(22-12-13-8-5-4-6-9-13)17(20)18(14)11-7-10-15(19)21-2/h1,4-10,14,16H,11-12H2,2H3/b10-7+/t14-,16+/m1/s1.
What are the key properties of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate?
methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 10804085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).