2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844704) has the molecular formula C21H26N2O8S and a molecular weight of 466.51 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	58844704
Molecular Formula	C21H26N2O8S
Molecular Weight	466.51 g/mol
Exact Mass	466.14
IUPAC Name	2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(COC(N)=O)s3)C[C@H]12
InChI	InChI=1S/C21H26N2O8S/c1-10(24)15-13-7-12(14-6-5-11(32-14)8-29-20(22)28)16(23(13)17(15)25)18(26)30-9-31-19(27)21(2,3)4/h5-6,10,13,15,24H,7-9H2,1-4H3,(H2,22,28)/t10-,13-,15-/m1/s1
InChIKey	SEOJTKAJJDZABD-WDBKCZKBSA-N
XLogP	1.76
TPSA	145.46 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844704) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(COC(N)=O)s3)C[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SEOJTKAJJDZABD-WDBKCZKBSA-N. The full InChI is InChI=1S/C21H26N2O8S/c1-10(24)15-13-7-12(14-6-5-11(32-14)8-29-20(22)28)16(23(13)17(15)25)18(26)30-9-31-19(27)21(2,3)4/h5-6,10,13,15,24H,7-9H2,1-4H3,(H2,22,28)/t10-,13-,15-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).