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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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).