2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H19Cl3N2O4S2 — CID 88840220

IUPAC2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2[C@@H](NC(=O)COc3ccccc3)C(=S)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H19Cl3N2O4S2/c1-17(2)13(16(25)27-9-18(19,20)21)23-14(28)12(15(23)29-17)22-11(24)8-26-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13?,15?/m0/s1
InChIKeyGVAQENOKLVTYNG-OPFPJEHXSA-N
MW497.85 g/mol
LogP3.33
Rot. Bonds6

About 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88840220) has the molecular formula C18H19Cl3N2O4S2 and a molecular weight of 497.85 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88840220
Molecular FormulaC18H19Cl3N2O4S2
Molecular Weight497.85 g/mol
Exact Mass495.99
IUPAC Name2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2[C@@H](NC(=O)COc3ccccc3)C(=S)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H19Cl3N2O4S2/c1-17(2)13(16(25)27-9-18(19,20)21)23-14(28)12(15(23)29-17)22-11(24)8-26-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13?,15?/m0/s1
InChIKeyGVAQENOKLVTYNG-OPFPJEHXSA-N
XLogP3.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.85
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
[3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium
CID 170455580
(2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70555005
[(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90148163
N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
CID 3006705
2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 88823382
N,N'-dibenzylethane-1,2-diamine;bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid);octahydrate
CID 86278240

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88840220) is 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2[C@@H](NC(=O)COc3ccccc3)C(=S)N2C1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GVAQENOKLVTYNG-OPFPJEHXSA-N. The full InChI is InChI=1S/C18H19Cl3N2O4S2/c1-17(2)13(16(25)27-9-18(19,20)21)23-14(28)12(15(23)29-17)22-11(24)8-26-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13?,15?/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 497.85 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).