sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C10H11N2NaO6 — CID 139688149

IUPACsodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C=NO)CO[C@H]12.[Na+]
InChIInChI=1S/C10H12N2O6.Na/c1-4(13)6-8(14)12-7(10(15)16)5(2-11-17)3-18-9(6)12;/h2,4,6,9,13,17H,3H2,1H3,(H,15,16);/q;+1/p-1/t4-,6+,9-;/m1./s1
InChIKeyBNUBOZOOYAGEAI-ODYOSOFBSA-M
MW278.20 g/mol
LogP-5.35
Rot. Bonds3

About sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139688149) has the molecular formula C10H11N2NaO6 and a molecular weight of 278.20 g/mol. Its IUPAC name is sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID139688149
Molecular FormulaC10H11N2NaO6
Molecular Weight278.20 g/mol
Exact Mass278.05
IUPAC Namesodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C=NO)CO[C@H]12.[Na+]
InChIInChI=1S/C10H12N2O6.Na/c1-4(13)6-8(14)12-7(10(15)16)5(2-11-17)3-18-9(6)12;/h2,4,6,9,13,17H,3H2,1H3,(H,15,16);/q;+1/p-1/t4-,6+,9-;/m1./s1
InChIKeyBNUBOZOOYAGEAI-ODYOSOFBSA-M
XLogP-5.35
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-5.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139688140
sodium (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662246
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102506447
sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88699188
potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 23674398
potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23667945
sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70358351
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662432
sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844379
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23697161
sodium (5R,6S)-3-(5-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714221

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139688149) is sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C=NO)CO[C@H]12.[Na+].
What is the InChIKey of sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BNUBOZOOYAGEAI-ODYOSOFBSA-M. The full InChI is InChI=1S/C10H12N2O6.Na/c1-4(13)6-8(14)12-7(10(15)16)5(2-11-17)3-18-9(6)12;/h2,4,6,9,13,17H,3H2,1H3,(H,15,16);/q;+1/p-1/t4-,6+,9-;/m1./s1.
What are the key properties of sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 278.20 g/mol, XLogP of -5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139688149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).