methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate

C15H15NO6 — CID 10733360

IUPACmethyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1C=O
InChIInChI=1S/C15H15NO6/c1-20-11-5-3-10(4-6-11)16-12(9-17)14(15(16)19)22-8-7-13(18)21-2/h3-9,12,14H,1-2H3/b8-7+/t12-,14+/m0/s1
InChIKeyRBHIFNDFNNXSPH-IRORGTOCSA-N
MW305.29 g/mol
LogP0.68
Rot. Bonds6

About methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate

methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate (PubChem CID 10733360) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate
PubChem CID10733360
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Namemethyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1C=O
InChIInChI=1S/C15H15NO6/c1-20-11-5-3-10(4-6-11)16-12(9-17)14(15(16)19)22-8-7-13(18)21-2/h3-9,12,14H,1-2H3/b8-7+/t12-,14+/m0/s1
InChIKeyRBHIFNDFNNXSPH-IRORGTOCSA-N
XLogP0.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[(2R,3S)-1-(4-methoxyphenyl)-3-methyl-4-oxoazetidin-2-yl]prop-2-enoate
CID 23248228
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
CID 10590255
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
4-ethenyl-1-(4-methoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidin-2-one
CID 68943315
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate (CID 10733360) is methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate is COC(=O)/C=C/O[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1C=O.
What is the InChIKey of methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate?
The InChIKey is RBHIFNDFNNXSPH-IRORGTOCSA-N. The full InChI is InChI=1S/C15H15NO6/c1-20-11-5-3-10(4-6-11)16-12(9-17)14(15(16)19)22-8-7-13(18)21-2/h3-9,12,14H,1-2H3/b8-7+/t12-,14+/m0/s1.
What are the key properties of methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate?
methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate has a molecular weight of 305.29 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate is sourced from PubChem (CID 10733360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).