(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

About (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 153037190) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name	(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID	153037190
Molecular Formula	C21H20N4O5
Molecular Weight	408.41 g/mol
Exact Mass	408.14
IUPAC Name	(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)O
InChI	InChI=1S/C21H20N4O5/c1-21(12-30-20(29)24-13-5-8-22-9-6-13)11-16-15(10-14-4-2-3-7-23-14)18(26)25(16)17(21)19(27)28/h2-10,16-17H,11-12H2,1H3,(H,27,28)(H,22,24,29)/b15-10+/t16?,17-,21-/m0/s1
InChIKey	BHNDHUHGMWCLEI-ZLALSIEQSA-N
XLogP	2.18
TPSA	121.72 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 153037190) is (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is BHNDHUHGMWCLEI-ZLALSIEQSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-21(12-30-20(29)24-13-5-8-22-9-6-13)11-16-15(10-14-4-2-3-7-23-14)18(26)25(16)17(21)19(27)28/h2-10,16-17H,11-12H2,1H3,(H,27,28)(H,22,24,29)/b15-10+/t16?,17-,21-/m0/s1.

What are the key properties of (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 153037190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).