(2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H15Cl3N2O5S2 — CID 56615121

IUPAC(2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCS[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C12H15Cl3N2O5S2/c1-10(2)12(8(19)20,16-9(21)22-4-11(13,14)15)17-6(18)5(23-3)7(17)24-10/h5,7H,4H2,1-3H3,(H,16,21)(H,19,20)/t5-,7-,12+/m1/s1
InChIKeyVAXXZGROKWZBGU-RQACOIQXSA-N
MW437.75 g/mol
LogP2.29
Rot. Bonds4

About (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56615121) has the molecular formula C12H15Cl3N2O5S2 and a molecular weight of 437.75 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56615121
Molecular FormulaC12H15Cl3N2O5S2
Molecular Weight437.75 g/mol
Exact Mass435.95
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCS[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C12H15Cl3N2O5S2/c1-10(2)12(8(19)20,16-9(21)22-4-11(13,14)15)17-6(18)5(23-3)7(17)24-10/h5,7H,4H2,1-3H3,(H,16,21)(H,19,20)/t5-,7-,12+/m1/s1
InChIKeyVAXXZGROKWZBGU-RQACOIQXSA-N
XLogP2.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-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 (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56615121) is (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CS[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@]2(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VAXXZGROKWZBGU-RQACOIQXSA-N. The full InChI is InChI=1S/C12H15Cl3N2O5S2/c1-10(2)12(8(19)20,16-9(21)22-4-11(13,14)15)17-6(18)5(23-3)7(17)24-10/h5,7H,4H2,1-3H3,(H,16,21)(H,19,20)/t5-,7-,12+/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 437.75 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-methylsulfanyl-7-oxo-2-(2,2,2-trichloroethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56615121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).