2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 21059726) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	21059726
Molecular Formula	C22H28N2O7S
Molecular Weight	464.54 g/mol
Exact Mass	464.16
IUPAC Name	2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cc(C(=O)N(C)C)cs3)CC12
InChI	InChI=1S/C22H28N2O7S/c1-11(25)16-14-8-13(15-7-12(9-32-15)18(26)23(5)6)17(24(14)19(16)27)20(28)30-10-31-21(29)22(2,3)4/h7,9,11,14,16,25H,8,10H2,1-6H3
InChIKey	RJYMVJDGUNEXCM-UHFFFAOYSA-N
XLogP	1.86
TPSA	113.45 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 21059726) is 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cc(C(=O)N(C)C)cs3)CC12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is RJYMVJDGUNEXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-11(25)16-14-8-13(15-7-12(9-32-15)18(26)23(5)6)17(24(14)19(16)27)20(28)30-10-31-21(29)22(2,3)4/h7,9,11,14,16,25H,8,10H2,1-6H3.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 21059726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).