(1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one

C14H20Cl2N2O2 — CID 159981105

IUPAC(1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one
SMILESC[C@H]1CC(=O)N[C@@H]2[C@@H](Cl)[C@@H]21.C[C@H]1CC(=O)N[C@@H]2[C@H](Cl)[C@@H]21
InChIInChI=1S/2C7H10ClNO/c2*1-3-2-4(10)9-7-5(3)6(7)8/h2*3,5-7H,2H2,1H3,(H,9,10)/t3-,5-,6+,7-;3-,5-,6-,7-/m00/s1
InChIKeyOFTZUPYUCOSXEX-UYFRLYJFSA-N
MW319.23 g/mol
LogP1.50
Rot. Bonds

About (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one

(1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one (PubChem CID 159981105) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one
PubChem CID159981105
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name(1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one
SMILESC[C@H]1CC(=O)N[C@@H]2[C@@H](Cl)[C@@H]21.C[C@H]1CC(=O)N[C@@H]2[C@H](Cl)[C@@H]21
InChIInChI=1S/2C7H10ClNO/c2*1-3-2-4(10)9-7-5(3)6(7)8/h2*3,5-7H,2H2,1H3,(H,9,10)/t3-,5-,6+,7-;3-,5-,6-,7-/m00/s1
InChIKeyOFTZUPYUCOSXEX-UYFRLYJFSA-N
XLogP1.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one (CID 159981105) is (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one is C[C@H]1CC(=O)N[C@@H]2[C@@H](Cl)[C@@H]21.C[C@H]1CC(=O)N[C@@H]2[C@H](Cl)[C@@H]21.
What is the InChIKey of (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one?
The InChIKey is OFTZUPYUCOSXEX-UYFRLYJFSA-N. The full InChI is InChI=1S/2C7H10ClNO/c2*1-3-2-4(10)9-7-5(3)6(7)8/h2*3,5-7H,2H2,1H3,(H,9,10)/t3-,5-,6+,7-;3-,5-,6-,7-/m00/s1.
What are the key properties of (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one?
(1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one has a molecular weight of 319.23 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 159981105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).