sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H16N3NaO4 — CID 172971539

IUPACsodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCO/N=C/[C@]1(C)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C16H17N3O4.Na/c1-16(9-18-23-2)8-12-11(7-10-5-3-4-6-17-10)14(20)19(12)13(16)15(21)22;/h3-7,9,12-13H,8H2,1-2H3,(H,21,22);/q;+1/p-1/b11-7+,18-9+;/t12?,13-,16-;/m0./s1
InChIKeyBRGMWIRTOJHXCJ-IBZBOCJESA-M
MW337.31 g/mol
LogP-3.16
Rot. Bonds4

About sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 172971539) has the molecular formula C16H16N3NaO4 and a molecular weight of 337.31 g/mol. Its IUPAC name is sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID172971539
Molecular FormulaC16H16N3NaO4
Molecular Weight337.31 g/mol
Exact Mass337.10
IUPAC Namesodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCO/N=C/[C@]1(C)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C16H17N3O4.Na/c1-16(9-18-23-2)8-12-11(7-10-5-3-4-6-17-10)14(20)19(12)13(16)15(21)22;/h3-7,9,12-13H,8H2,1-2H3,(H,21,22);/q;+1/p-1/b11-7+,18-9+;/t12?,13-,16-;/m0./s1
InChIKeyBRGMWIRTOJHXCJ-IBZBOCJESA-M
XLogP-3.16
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 5-3.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 172971539) is sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is CO/N=C/[C@]1(C)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BRGMWIRTOJHXCJ-IBZBOCJESA-M. The full InChI is InChI=1S/C16H17N3O4.Na/c1-16(9-18-23-2)8-12-11(7-10-5-3-4-6-17-10)14(20)19(12)13(16)15(21)22;/h3-7,9,12-13H,8H2,1-2H3,(H,21,22);/q;+1/p-1/b11-7+,18-9+;/t12?,13-,16-;/m0./s1.
What are the key properties of sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 337.31 g/mol, XLogP of -3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 172971539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).