prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H18Cl3NO7S — CID 56638212

IUPACprop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(OCC)S[C@@H]2[C@@H](C(C)OC(=O)OCC(Cl)(Cl)Cl)C(=O)N12
InChIInChI=1S/C16H18Cl3NO7S/c1-4-6-25-13(22)10-14(24-5-2)28-12-9(11(21)20(10)12)8(3)27-15(23)26-7-16(17,18)19/h4,8-9,12H,1,5-7H2,2-3H3/t8?,9-,12+/m0/s1
InChIKeyQDRKJXWNEDCCQQ-BOFGBJPOSA-N
MW474.75 g/mol
LogP3.36
Rot. Bonds8

About prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56638212) has the molecular formula C16H18Cl3NO7S and a molecular weight of 474.75 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID56638212
Molecular FormulaC16H18Cl3NO7S
Molecular Weight474.75 g/mol
Exact Mass472.99
IUPAC Nameprop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(OCC)S[C@@H]2[C@@H](C(C)OC(=O)OCC(Cl)(Cl)Cl)C(=O)N12
InChIInChI=1S/C16H18Cl3NO7S/c1-4-6-25-13(22)10-14(24-5-2)28-12-9(11(21)20(10)12)8(3)27-15(23)26-7-16(17,18)19/h4,8-9,12H,1,5-7H2,2-3H3/t8?,9-,12+/m0/s1
InChIKeyQDRKJXWNEDCCQQ-BOFGBJPOSA-N
XLogP3.36
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.75
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56638212) is prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(OCC)S[C@@H]2[C@@H](C(C)OC(=O)OCC(Cl)(Cl)Cl)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QDRKJXWNEDCCQQ-BOFGBJPOSA-N. The full InChI is InChI=1S/C16H18Cl3NO7S/c1-4-6-25-13(22)10-14(24-5-2)28-12-9(11(21)20(10)12)8(3)27-15(23)26-7-16(17,18)19/h4,8-9,12H,1,5-7H2,2-3H3/t8?,9-,12+/m0/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 474.75 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56638212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).