methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate

C15H18N2O3 — CID 116677224

IUPACmethyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)=C2CNC2)cc1
InChIInChI=1S/C15H18N2O3/c1-10(13-8-16-9-13)14(18)17-7-11-3-5-12(6-4-11)15(19)20-2/h3-6,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyBQBAOTLTGOYTKZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.01
Rot. Bonds4

About methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate

methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate (PubChem CID 116677224) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate
PubChem CID116677224
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)=C2CNC2)cc1
InChIInChI=1S/C15H18N2O3/c1-10(13-8-16-9-13)14(18)17-7-11-3-5-12(6-4-11)15(19)20-2/h3-6,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyBQBAOTLTGOYTKZ-UHFFFAOYSA-N
XLogP1.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[(4-methylpiperidine-4-carbonyl)amino]methyl]benzoate
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methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
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methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate
CID 107435812
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
methyl 4-(azetidin-3-yloxymethyl)benzoate
CID 53410622
methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
CID 78981862
methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
CID 8896036
methyl 4-[[[(E)-2-methylbut-1-enyl]carbamoylamino]methyl]benzoate
CID 108914499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate (CID 116677224) is methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)=C2CNC2)cc1.
What is the InChIKey of methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate?
The InChIKey is BQBAOTLTGOYTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(13-8-16-9-13)14(18)17-7-11-3-5-12(6-4-11)15(19)20-2/h3-6,16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate?
methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(azetidin-3-ylidene)propanoylamino]methyl]benzoate is sourced from PubChem (CID 116677224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).