prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 137390896) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	137390896
Molecular Formula	C11H14N2O4S
Molecular Weight	270.31 g/mol
Exact Mass	270.07
IUPAC Name	prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C=CCOC(=O)C1=C(CO)CS[C@@H]2[C@H](N)C(=O)N12
InChI	InChI=1S/C11H14N2O4S/c1-2-3-17-11(16)8-6(4-14)5-18-10-7(12)9(15)13(8)10/h2,7,10,14H,1,3-5,12H2/t7-,10-/m1/s1
InChIKey	ZCWXHBPFURJRSZ-GMSGAONNSA-N
XLogP	-0.80
TPSA	92.86 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.31
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 137390896) is prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)C1=C(CO)CS[C@@H]2[C@H](N)C(=O)N12.

What is the InChIKey of prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZCWXHBPFURJRSZ-GMSGAONNSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-2-3-17-11(16)8-6(4-14)5-18-10-7(12)9(15)13(8)10/h2,7,10,14H,1,3-5,12H2/t7-,10-/m1/s1.

What are the key properties of prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 270.31 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 137390896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).