sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

About sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23697799) has the molecular formula C11H12NNaO6 and a molecular weight of 277.21 g/mol. Its IUPAC name is sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name	sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID	23697799
Molecular Formula	C11H12NNaO6
Molecular Weight	277.21 g/mol
Exact Mass	277.06
IUPAC Name	sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	COC(=O)/C=C1/C[C@H]2O/C(=C\CO)[C@H](C(=O)[O-])N12.[Na+]
InChI	InChI=1S/C11H13NO6.Na/c1-17-9(14)5-6-4-8-12(6)10(11(15)16)7(18-8)2-3-13;/h2,5,8,10,13H,3-4H2,1H3,(H,15,16);/q;+1/p-1/b6-5-,7-2-;/t8-,10-;/m1./s1
InChIKey	CUWLPTBBGLYVAK-HPCYDGLUSA-M
XLogP	-4.90
TPSA	99.13 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.21
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23697799) is sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C1/C[C@H]2O/C(=C\CO)[C@H](C(=O)[O-])N12.[Na+].

What is the InChIKey of sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is CUWLPTBBGLYVAK-HPCYDGLUSA-M. The full InChI is InChI=1S/C11H13NO6.Na/c1-17-9(14)5-6-4-8-12(6)10(11(15)16)7(18-8)2-3-13;/h2,5,8,10,13H,3-4H2,1H3,(H,15,16);/q;+1/p-1/b6-5-,7-2-;/t8-,10-;/m1./s1.

What are the key properties of sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 277.21 g/mol, XLogP of -4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3Z,5R,7Z)-3-(2-hydroxyethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23697799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).