(2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H18N2O4 — CID 159147547

IUPAC(2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)/C=C1/C(=O)N2C1CC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2)6-8-7(5-9(16)14(3)4)11(17)15(8)10(13)12(18)19/h5,8,10H,6H2,1-4H3,(H,18,19)/b7-5+/t8?,10-/m0/s1
InChIKeyRDTFWXBZUYYKBZ-RGTHBNIISA-N
MW266.30 g/mol
LogP0.09
Rot. Bonds2

About (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 159147547) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID159147547
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)/C=C1/C(=O)N2C1CC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2)6-8-7(5-9(16)14(3)4)11(17)15(8)10(13)12(18)19/h5,8,10H,6H2,1-4H3,(H,18,19)/b7-5+/t8?,10-/m0/s1
InChIKeyRDTFWXBZUYYKBZ-RGTHBNIISA-N
XLogP0.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 159147547) is (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CN(C)C(=O)/C=C1/C(=O)N2C1CC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RDTFWXBZUYYKBZ-RGTHBNIISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2)6-8-7(5-9(16)14(3)4)11(17)15(8)10(13)12(18)19/h5,8,10H,6H2,1-4H3,(H,18,19)/b7-5+/t8?,10-/m0/s1.
What are the key properties of (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E)-6-[2-(dimethylamino)-2-oxoethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 159147547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).