2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H20ClNO6S — CID 11741075

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)C[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CCl)S[C@H]12
InChIInChI=1S/C16H20ClNO6S/c1-8(19)5-9-12(20)18-11(10(6-17)25-13(9)18)14(21)23-7-24-15(22)16(2,3)4/h9,13H,5-7H2,1-4H3/t9-,13-/m1/s1
InChIKeyDJGWEICNJPTHDO-NOZJJQNGSA-N
MW389.86 g/mol
LogP2.04
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11741075) has the molecular formula C16H20ClNO6S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID11741075
Molecular FormulaC16H20ClNO6S
Molecular Weight389.86 g/mol
Exact Mass389.07
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)C[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CCl)S[C@H]12
InChIInChI=1S/C16H20ClNO6S/c1-8(19)5-9-12(20)18-11(10(6-17)25-13(9)18)14(21)23-7-24-15(22)16(2,3)4/h9,13H,5-7H2,1-4H3/t9-,13-/m1/s1
InChIKeyDJGWEICNJPTHDO-NOZJJQNGSA-N
XLogP2.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11741075) is 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)C[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CCl)S[C@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DJGWEICNJPTHDO-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H20ClNO6S/c1-8(19)5-9-12(20)18-11(10(6-17)25-13(9)18)14(21)23-7-24-15(22)16(2,3)4/h9,13H,5-7H2,1-4H3/t9-,13-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 389.86 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11741075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).