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

C16H15NO4 — CID 10613125

IUPACmethyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate
SMILESC#C[C@@H]1[C@H](Oc2ccccc2)C(=O)N1C/C=C/C(=O)OC
InChIInChI=1S/C16H15NO4/c1-3-13-15(21-12-8-5-4-6-9-12)16(19)17(13)11-7-10-14(18)20-2/h1,4-10,13,15H,11H2,2H3/b10-7+/t13-,15+/m1/s1
InChIKeyYTQIKONRFPPTIZ-BTMYIEMMSA-N
MW285.30 g/mol
LogP1.01
Rot. Bonds5

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

methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate (PubChem CID 10613125) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate
PubChem CID10613125
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate
SMILESC#C[C@@H]1[C@H](Oc2ccccc2)C(=O)N1C/C=C/C(=O)OC
InChIInChI=1S/C16H15NO4/c1-3-13-15(21-12-8-5-4-6-9-12)16(19)17(13)11-7-10-14(18)20-2/h1,4-10,13,15H,11H2,2H3/b10-7+/t13-,15+/m1/s1
InChIKeyYTQIKONRFPPTIZ-BTMYIEMMSA-N
XLogP1.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.01
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-phenoxyazetidin-1-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate
CID 10804085
(3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one
CID 10799314
(3R,4S)-3-methoxy-4-[(2S,3R)-4-oxo-3-phenoxy-1-prop-2-enylazetidin-2-yl]-1-prop-2-enylazetidin-2-one
CID 11198655
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl 2-[(2S,3S)-2-(furan-2-yl)-4-oxo-3-phenoxyazetidin-1-yl]acetate
CID 101189036
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-methylbuta-2,3-dienyl]-3-phenoxyazetidin-2-one
CID 135072513
(3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one
CID 11150179
(3R,4S)-4-(1-hydroxybut-3-enyl)-3-phenoxy-1-prop-2-enylazetidin-2-one
CID 53255291
2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid
CID 95988582
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate (CID 10613125) is methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate is C#C[C@@H]1[C@H](Oc2ccccc2)C(=O)N1C/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate?
The InChIKey is YTQIKONRFPPTIZ-BTMYIEMMSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-13-15(21-12-8-5-4-6-9-12)16(19)17(13)11-7-10-14(18)20-2/h1,4-10,13,15H,11H2,2H3/b10-7+/t13-,15+/m1/s1.
What are the key properties of methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate?
methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenoxyazetidin-1-yl]but-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 1.01, 5 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-phenoxyazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 10613125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).