methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate

C17H17NO4 — CID 10590255

IUPACmethyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
SMILESC#CC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C17H17NO4/c1-4-5-14-15(10-11-16(19)22-3)18(17(14)20)12-6-8-13(21-2)9-7-12/h1,6-11,14-15H,5H2,2-3H3/b11-10+/t14-,15+/m0/s1
InChIKeyCXUWFZMAKHUIAW-KZGTWKPJSA-N
MW299.33 g/mol
LogP1.78
Rot. Bonds5

About methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate

methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate (PubChem CID 10590255) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
PubChem CID10590255
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
SMILESC#CC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C17H17NO4/c1-4-5-14-15(10-11-16(19)22-3)18(17(14)20)12-6-8-13(21-2)9-7-12/h1,6-11,14-15H,5H2,2-3H3/b11-10+/t14-,15+/m0/s1
InChIKeyCXUWFZMAKHUIAW-KZGTWKPJSA-N
XLogP1.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.78
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)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate with MolForge

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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
methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate
CID 10733360
(3S,4S)-4-[(1R)-1-hydroxy-2-methylbuta-2,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-ynylazetidin-2-one
CID 102277813
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100932719
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one
CID 14735331
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate (CID 10590255) is methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate is C#CC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate?
The InChIKey is CXUWFZMAKHUIAW-KZGTWKPJSA-N. The full InChI is InChI=1S/C17H17NO4/c1-4-5-14-15(10-11-16(19)22-3)18(17(14)20)12-6-8-13(21-2)9-7-12/h1,6-11,14-15H,5H2,2-3H3/b11-10+/t14-,15+/m0/s1.
What are the key properties of methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate is sourced from PubChem (CID 10590255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).