sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H16N3NaO5 — CID 102067010

IUPACsodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCO/N=C(\C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)c1cccnc1.[Na+]
InChIInChI=1S/C16H17N3O5.Na/c1-8(20)12-11-6-10(14(16(22)23)19(11)15(12)21)13(18-24-2)9-4-3-5-17-7-9;/h3-5,7-8,11-12,20H,6H2,1-2H3,(H,22,23);/q;+1/p-1/b18-13-;/t8-,11-,12-;/m1./s1
InChIKeyKWCNDNYYHODJSG-HDSADQQTSA-M
MW353.31 g/mol
LogP-3.95
Rot. Bonds5

About sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 102067010) has the molecular formula C16H16N3NaO5 and a molecular weight of 353.31 g/mol. Its IUPAC name is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID102067010
Molecular FormulaC16H16N3NaO5
Molecular Weight353.31 g/mol
Exact Mass353.10
IUPAC Namesodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCO/N=C(\C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)c1cccnc1.[Na+]
InChIInChI=1S/C16H17N3O5.Na/c1-8(20)12-11-6-10(14(16(22)23)19(11)15(12)21)13(18-24-2)9-4-3-5-17-7-9;/h3-5,7-8,11-12,20H,6H2,1-2H3,(H,22,23);/q;+1/p-1/b18-13-;/t8-,11-,12-;/m1./s1
InChIKeyKWCNDNYYHODJSG-HDSADQQTSA-M
XLogP-3.95
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 5-3.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10496707
6-(1-hydroxyethyl)-7-oxo-3-pyridin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626731
sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158131805
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
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844250
sodium (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662246
N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 23724221
(Z)-N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 15144858
3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433165
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23685174
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
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131725005

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 102067010) is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CO/N=C(\C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)c1cccnc1.[Na+].
What is the InChIKey of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KWCNDNYYHODJSG-HDSADQQTSA-M. The full InChI is InChI=1S/C16H17N3O5.Na/c1-8(20)12-11-6-10(14(16(22)23)19(11)15(12)21)13(18-24-2)9-4-3-5-17-7-9;/h3-5,7-8,11-12,20H,6H2,1-2H3,(H,22,23);/q;+1/p-1/b18-13-;/t8-,11-,12-;/m1./s1.
What are the key properties of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 353.31 g/mol, XLogP of -3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 102067010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).