(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

C7H10Cl2N2O2 — CID 150172585

IUPAC(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)[C@@H]2CC[C@@H](C(Cl)Cl)N1C2
InChIInChI=1S/C7H10Cl2N2O2/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)13/h4-6,13H,1-3H2/t4-,5+/m1/s1
InChIKeyFJSUGUFAKWQUSC-UHNVWZDZSA-N
MW225.07 g/mol
LogP1.45
Rot. Bonds1

About (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 150172585) has the molecular formula C7H10Cl2N2O2 and a molecular weight of 225.07 g/mol. Its IUPAC name is (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID150172585
Molecular FormulaC7H10Cl2N2O2
Molecular Weight225.07 g/mol
Exact Mass224.01
IUPAC Name(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)[C@@H]2CC[C@@H](C(Cl)Cl)N1C2
InChIInChI=1S/C7H10Cl2N2O2/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)13/h4-6,13H,1-3H2/t4-,5+/m1/s1
InChIKeyFJSUGUFAKWQUSC-UHNVWZDZSA-N
XLogP1.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.07
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 153321544
sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162656204
[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337172
[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146346746
[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151925965
2-(Dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146337169
[2-(Dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337173
(2-Chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 146346747
(2R,5R)-2-chloro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346850
[(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150199014
[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 152437468
[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 156899778

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 150172585) is (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(O)[C@@H]2CC[C@@H](C(Cl)Cl)N1C2.
What is the InChIKey of (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is FJSUGUFAKWQUSC-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10Cl2N2O2/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)13/h4-6,13H,1-3H2/t4-,5+/m1/s1.
What are the key properties of (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 225.07 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 150172585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).