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

C15H15ClN2O6 — CID 54502130

IUPACmethyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1NC(=O)[C@@H]1NC(=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)/t10-,11-,12?/m1/s1
InChIKeyYDDVFXPICWCGAD-XFKKCKKNSA-N
MW354.75 g/mol
LogP-0.33
Rot. Bonds6

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

methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate (PubChem CID 54502130) has the molecular formula C15H15ClN2O6 and a molecular weight of 354.75 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate
PubChem CID54502130
Molecular FormulaC15H15ClN2O6
Molecular Weight354.75 g/mol
Exact Mass354.06
IUPAC Namemethyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1NC(=O)[C@@H]1NC(=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)/t10-,11-,12?/m1/s1
InChIKeyYDDVFXPICWCGAD-XFKKCKKNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate (CID 54502130) is methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate is COC(=O)[C@@H]1NC(=O)[C@@H]1NC(=O)C(OC(=O)CCl)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
The InChIKey is YDDVFXPICWCGAD-XFKKCKKNSA-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)/t10-,11-,12?/m1/s1.
What are the key properties of methyl (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate?
methyl (2R,3R)-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 (2R,3R)-3-[[2-(2-chloroacetyl)oxy-2-phenylacetyl]amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 54502130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).