2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H18Cl4N2O5S — CID 15708749

IUPAC2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(CCl)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl4N2O5S/c1-17(8-19)13(16(27)29-9-18(20,21)22)24-14(26)12(15(24)30-17)23-11(25)7-28-10-5-3-2-4-6-10/h2-6,12-13,15H,7-9H2,1H3,(H,23,25)/t12-,13+,15-,17+/m1/s1
InChIKeyUTYSMUPUFHIJJA-CXUGXGMPSA-N
MW516.23 g/mol
LogP2.74
Rot. Bonds7

About 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 15708749) has the molecular formula C18H18Cl4N2O5S and a molecular weight of 516.23 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID15708749
Molecular FormulaC18H18Cl4N2O5S
Molecular Weight516.23 g/mol
Exact Mass513.97
IUPAC Name2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(CCl)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl4N2O5S/c1-17(8-19)13(16(27)29-9-18(20,21)22)24-14(26)12(15(24)30-17)23-11(25)7-28-10-5-3-2-4-6-10/h2-6,12-13,15H,7-9H2,1H3,(H,23,25)/t12-,13+,15-,17+/m1/s1
InChIKeyUTYSMUPUFHIJJA-CXUGXGMPSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 15708749) is 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(CCl)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UTYSMUPUFHIJJA-CXUGXGMPSA-N. The full InChI is InChI=1S/C18H18Cl4N2O5S/c1-17(8-19)13(16(27)29-9-18(20,21)22)24-14(26)12(15(24)30-17)23-11(25)7-28-10-5-3-2-4-6-10/h2-6,12-13,15H,7-9H2,1H3,(H,23,25)/t12-,13+,15-,17+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 516.23 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S,3R,5R,6R)-3-(chloromethyl)-3-methyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 15708749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).