2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate

C11H13Cl3N2O5S — CID 173423408

IUPAC2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate
SMILESCC(=O)NC1C(=O)N(C(C(=O)OCC(Cl)(Cl)Cl)=C(C)O)C1S
InChIInChI=1S/C11H13Cl3N2O5S/c1-4(17)7(10(20)21-3-11(12,13)14)16-8(19)6(9(16)22)15-5(2)18/h6,9,17,22H,3H2,1-2H3,(H,15,18)
InChIKeyPXWPYYNQKIAOMG-UHFFFAOYSA-N
MW391.66 g/mol
LogP1.29
Rot. Bonds4

About 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate

2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate (PubChem CID 173423408) has the molecular formula C11H13Cl3N2O5S and a molecular weight of 391.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate
PubChem CID173423408
Molecular FormulaC11H13Cl3N2O5S
Molecular Weight391.66 g/mol
Exact Mass389.96
IUPAC Name2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate
SMILESCC(=O)NC1C(=O)N(C(C(=O)OCC(Cl)(Cl)Cl)=C(C)O)C1S
InChIInChI=1S/C11H13Cl3N2O5S/c1-4(17)7(10(20)21-3-11(12,13)14)16-8(19)6(9(16)22)15-5(2)18/h6,9,17,22H,3H2,1-2H3,(H,15,18)
InChIKeyPXWPYYNQKIAOMG-UHFFFAOYSA-N
XLogP1.29
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.66
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid
CID 57081642
(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 173423445
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513608
2,2,2-trichloroethyl (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70634434
2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22797986
benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88793870
2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid
CID 70591767
2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
CID 170454265
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20530279

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate?
The IUPAC name of 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate (CID 173423408) is 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate is CC(=O)NC1C(=O)N(C(C(=O)OCC(Cl)(Cl)Cl)=C(C)O)C1S.
What is the InChIKey of 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate?
The InChIKey is PXWPYYNQKIAOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3N2O5S/c1-4(17)7(10(20)21-3-11(12,13)14)16-8(19)6(9(16)22)15-5(2)18/h6,9,17,22H,3H2,1-2H3,(H,15,18).
What are the key properties of 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate?
2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate has a molecular weight of 391.66 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 173423408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).