6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H14Cl3NO5 — CID 70505877

IUPAC6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)C=CCC1C(=O)N2C(C(=O)O)=C(CC(Cl)(Cl)Cl)CC12
InChIInChI=1S/C14H14Cl3NO5/c1-23-10(19)4-2-3-8-9-5-7(6-14(15,16)17)11(13(21)22)18(9)12(8)20/h2,4,8-9H,3,5-6H2,1H3,(H,21,22)
InChIKeyLLHVGHMIDKBDOU-UHFFFAOYSA-N
MW382.63 g/mol
LogP2.44
Rot. Bonds5

About 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70505877) has the molecular formula C14H14Cl3NO5 and a molecular weight of 382.63 g/mol. Its IUPAC name is 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70505877
Molecular FormulaC14H14Cl3NO5
Molecular Weight382.63 g/mol
Exact Mass380.99
IUPAC Name6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)C=CCC1C(=O)N2C(C(=O)O)=C(CC(Cl)(Cl)Cl)CC12
InChIInChI=1S/C14H14Cl3NO5/c1-23-10(19)4-2-3-8-9-5-7(6-14(15,16)17)11(13(21)22)18(9)12(8)20/h2,4,8-9H,3,5-6H2,1H3,(H,21,22)
InChIKeyLLHVGHMIDKBDOU-UHFFFAOYSA-N
XLogP2.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70505877) is 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)C=CCC1C(=O)N2C(C(=O)O)=C(CC(Cl)(Cl)Cl)CC12.
What is the InChIKey of 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LLHVGHMIDKBDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3NO5/c1-23-10(19)4-2-3-8-9-5-7(6-14(15,16)17)11(13(21)22)18(9)12(8)20/h2,4,8-9H,3,5-6H2,1H3,(H,21,22).
What are the key properties of 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 382.63 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-3-(2,2,2-trichloroethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70505877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).