(2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H16N2O4 — CID 160753589

IUPAC(2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3ccc(C=O)cn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-16(2)6-12-11(14(20)18(12)13(16)15(21)22)5-10-4-3-9(8-19)7-17-10/h3-5,7-8,12-13H,6H2,1-2H3,(H,21,22)/b11-5+/t12?,13-/m0/s1
InChIKeyWAGMEOZICCQPNO-HVJKLJFUSA-N
MW300.31 g/mol
LogP1.37
Rot. Bonds3

About (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 160753589) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID160753589
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3ccc(C=O)cn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-16(2)6-12-11(14(20)18(12)13(16)15(21)22)5-10-4-3-9(8-19)7-17-10/h3-5,7-8,12-13H,6H2,1-2H3,(H,21,22)/b11-5+/t12?,13-/m0/s1
InChIKeyWAGMEOZICCQPNO-HVJKLJFUSA-N
XLogP1.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 160753589) is (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)CC2/C(=C\c3ccc(C=O)cn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WAGMEOZICCQPNO-HVJKLJFUSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-16(2)6-12-11(14(20)18(12)13(16)15(21)22)5-10-4-3-9(8-19)7-17-10/h3-5,7-8,12-13H,6H2,1-2H3,(H,21,22)/b11-5+/t12?,13-/m0/s1.
What are the key properties of (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E)-6-[(5-formyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 160753589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).