(5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H15Cl3N2O5S — CID 70553884

IUPAC(5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1(CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C18H15Cl3N2O5S/c1-16(2)17(15(27)28,7-18(19,20)21)23-13(26)10(14(23)29-16)22-11(24)8-5-3-4-6-9(8)12(22)25/h3-6,10,14H,7H2,1-2H3,(H,27,28)/t10?,14-,17?/m1/s1
InChIKeyAGRYDGQKJXDQLA-FBUIMKQZSA-N
MW477.75 g/mol
LogP2.93
Rot. Bonds3

About (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70553884) has the molecular formula C18H15Cl3N2O5S and a molecular weight of 477.75 g/mol. Its IUPAC name is (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70553884
Molecular FormulaC18H15Cl3N2O5S
Molecular Weight477.75 g/mol
Exact Mass475.98
IUPAC Name(5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1(CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C18H15Cl3N2O5S/c1-16(2)17(15(27)28,7-18(19,20)21)23-13(26)10(14(23)29-16)22-11(24)8-5-3-4-6-9(8)12(22)25/h3-6,10,14H,7H2,1-2H3,(H,27,28)/t10?,14-,17?/m1/s1
InChIKeyAGRYDGQKJXDQLA-FBUIMKQZSA-N
XLogP2.93
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70553884) is (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1(CC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is AGRYDGQKJXDQLA-FBUIMKQZSA-N. The full InChI is InChI=1S/C18H15Cl3N2O5S/c1-16(2)17(15(27)28,7-18(19,20)21)23-13(26)10(14(23)29-16)22-11(24)8-5-3-4-6-9(8)12(22)25/h3-6,10,14H,7H2,1-2H3,(H,27,28)/t10?,14-,17?/m1/s1.
What are the key properties of (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 477.75 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70553884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).