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

C17H17N4NaO5 — CID 147234946

IUPACsodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES[H]/N=C/NC(=O)OC[C@]1(C)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C17H18N4O5.Na/c1-17(8-26-16(25)20-9-18)7-12-11(6-10-4-2-3-5-19-10)14(22)21(12)13(17)15(23)24;/h2-6,9,12-13H,7-8H2,1H3,(H,23,24)(H2,18,20,25);/q;+1/p-1/b11-6+;/t12?,13-,17-;/m0./s1
InChIKeyCJQBSTAMRPGYOB-NTQLMTBPSA-M
MW380.34 g/mol
LogP-3.46
Rot. Bonds5

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

sodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 147234946) has the molecular formula C17H17N4NaO5 and a molecular weight of 380.34 g/mol. Its IUPAC name is sodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID147234946
Molecular FormulaC17H17N4NaO5
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Namesodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES[H]/N=C/NC(=O)OC[C@]1(C)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C17H18N4O5.Na/c1-17(8-26-16(25)20-9-18)7-12-11(6-10-4-2-3-5-19-10)14(22)21(12)13(17)15(23)24;/h2-6,9,12-13H,7-8H2,1H3,(H,23,24)(H2,18,20,25);/q;+1/p-1/b11-6+;/t12?,13-,17-;/m0./s1
InChIKeyCJQBSTAMRPGYOB-NTQLMTBPSA-M
XLogP-3.46
TPSA135.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-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-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 147234946) is sodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-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-(methanimidoylcarbamoyloxymethyl)-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-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is [H]/N=C/NC(=O)OC[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-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CJQBSTAMRPGYOB-NTQLMTBPSA-M. The full InChI is InChI=1S/C17H18N4O5.Na/c1-17(8-26-16(25)20-9-18)7-12-11(6-10-4-2-3-5-19-10)14(22)21(12)13(17)15(23)24;/h2-6,9,12-13H,7-8H2,1H3,(H,23,24)(H2,18,20,25);/q;+1/p-1/b11-6+;/t12?,13-,17-;/m0./s1.
What are the key properties of sodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 380.34 g/mol, XLogP of -3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R,6E)-3-(methanimidoylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 147234946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).