methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate

C15H18N2O3 — CID 70574121

IUPACmethyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
SMILESCOC(=O)C=C(C)NC1C(=O)N(C)C1c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-10(9-12(18)20-3)16-13-14(17(2)15(13)19)11-7-5-4-6-8-11/h4-9,13-14,16H,1-3H3
InChIKeyMHIMIARRVUAENY-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate

methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate (PubChem CID 70574121) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
PubChem CID70574121
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
SMILESCOC(=O)C=C(C)NC1C(=O)N(C)C1c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-10(9-12(18)20-3)16-13-14(17(2)15(13)19)11-7-5-4-6-8-11/h4-9,13-14,16H,1-3H3
InChIKeyMHIMIARRVUAENY-UHFFFAOYSA-N
XLogP1.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70577054
methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575634
methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 70576719
methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 10686442
ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575023
methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 13331759
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 10522374
methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70574017
(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 122155387
methyl (E)-3-phenylbut-2-enoate
CID 5354835
(3R,4S)-1-methyl-3,4-diphenylazetidin-2-one
CID 122372873

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate?
The IUPAC name of methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate (CID 70574121) is methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate.
What is the SMILES notation for methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate?
The canonical SMILES for methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate is COC(=O)C=C(C)NC1C(=O)N(C)C1c1ccccc1.
What is the InChIKey of methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate?
The InChIKey is MHIMIARRVUAENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(9-12(18)20-3)16-13-14(17(2)15(13)19)11-7-5-4-6-8-11/h4-9,13-14,16H,1-3H3.
What are the key properties of methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate?
methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate is sourced from PubChem (CID 70574121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).