(2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H20N2O5 — CID 158581304

IUPAC(2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=CCOC(=O)c1ccnc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)O)c1
InChIInChI=1S/C19H20N2O5/c1-4-7-26-18(25)11-5-6-20-12(8-11)9-13-14-10-19(2,3)15(17(23)24)21(14)16(13)22/h4-6,8-9,14-15H,1,7,10H2,2-3H3,(H,23,24)/b13-9+/t14?,15-/m0/s1
InChIKeyJSPYRZKNZRVBKB-GVUSENKASA-N
MW356.38 g/mol
LogP1.90
Rot. Bonds5

About (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 158581304) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID158581304
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=CCOC(=O)c1ccnc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)O)c1
InChIInChI=1S/C19H20N2O5/c1-4-7-26-18(25)11-5-6-20-12(8-11)9-13-14-10-19(2,3)15(17(23)24)21(14)16(13)22/h4-6,8-9,14-15H,1,7,10H2,2-3H3,(H,23,24)/b13-9+/t14?,15-/m0/s1
InChIKeyJSPYRZKNZRVBKB-GVUSENKASA-N
XLogP1.90
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 158581304) is (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C=CCOC(=O)c1ccnc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)O)c1.
What is the InChIKey of (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JSPYRZKNZRVBKB-GVUSENKASA-N. The full InChI is InChI=1S/C19H20N2O5/c1-4-7-26-18(25)11-5-6-20-12(8-11)9-13-14-10-19(2,3)15(17(23)24)21(14)16(13)22/h4-6,8-9,14-15H,1,7,10H2,2-3H3,(H,23,24)/b13-9+/t14?,15-/m0/s1.
What are the key properties of (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E)-3,3-dimethyl-7-oxo-6-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 158581304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).