methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate

C15H15ClN2O6 — CID 54502129

IUPACmethyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)C1NC(=O)C1NC(=O)C(OC(=O)CCl)c1ccccc1
InChIInChI=1S/C15H15ClN2O6/c1-23-15(22)11-10(13(20)18-11)17-14(21)12(24-9(19)7-16)8-5-3-2-4-6-8/h2-6,10-12H,7H2,1H3,(H,17,21)(H,18,20)
InChIKeyYDDVFXPICWCGAD-UHFFFAOYSA-N
MW354.75 g/mol
LogP-0.33
Rot. Bonds6

About methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate

methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate (PubChem CID 54502129) has the molecular formula C15H15ClN2O6 and a molecular weight of 354.75 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate
PubChem CID54502129
Molecular FormulaC15H15ClN2O6
Molecular Weight354.75 g/mol
Exact Mass354.06
IUPAC Namemethyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)C1NC(=O)C1NC(=O)C(OC(=O)CCl)c1ccccc1
InChIInChI=1S/C15H15ClN2O6/c1-23-15(22)11-10(13(20)18-11)17-14(21)12(24-9(19)7-16)8-5-3-2-4-6-8/h2-6,10-12H,7H2,1H3,(H,17,21)(H,18,20)
InChIKeyYDDVFXPICWCGAD-UHFFFAOYSA-N
XLogP-0.33
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 54502130
[3-[(2-methoxy-2-phenylacetyl)amino]-4-oxoazetidin-2-yl] acetate
CID 57180808
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 123647467
(2S)-N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 118547816
(2R)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 101462807
methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 88660253
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 8601229
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 45354130

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate (CID 54502129) is methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate is COC(=O)C1NC(=O)C1NC(=O)C(OC(=O)CCl)c1ccccc1.
What is the InChIKey of methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
The InChIKey is YDDVFXPICWCGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O6/c1-23-15(22)11-10(13(20)18-11)17-14(21)12(24-9(19)7-16)8-5-3-2-4-6-8/h2-6,10-12H,7H2,1H3,(H,17,21)(H,18,20).
What are the key properties of methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate has a molecular weight of 354.75 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 54502129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).