(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane

C7H12BrNO3S — CID 98168050

IUPAC(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
SMILESO=S(=O)(CBr)N1CCC[C@H]2O[C@@H]2C1
InChIInChI=1S/C7H12BrNO3S/c8-5-13(10,11)9-3-1-2-6-7(4-9)12-6/h6-7H,1-5H2/t6-,7-/m1/s1
InChIKeyVDJMPLQONJOUDS-RNFRBKRXSA-N
MW270.15 g/mol
LogP0.53
Rot. Bonds2

About (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane

(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane (PubChem CID 98168050) has the molecular formula C7H12BrNO3S and a molecular weight of 270.15 g/mol. Its IUPAC name is (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
PubChem CID98168050
Molecular FormulaC7H12BrNO3S
Molecular Weight270.15 g/mol
Exact Mass268.97
IUPAC Name(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
SMILESO=S(=O)(CBr)N1CCC[C@H]2O[C@@H]2C1
InChIInChI=1S/C7H12BrNO3S/c8-5-13(10,11)9-3-1-2-6-7(4-9)12-6/h6-7H,1-5H2/t6-,7-/m1/s1
InChIKeyVDJMPLQONJOUDS-RNFRBKRXSA-N
XLogP0.53
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
CID 117071009
4-(bromomethylsulfonyl)-8-oxa-4-azabicyclo[5.1.0]octane
CID 117071011
(1R,7R)-3-methylsulfonyl-8-oxa-3-azabicyclo[5.1.0]octane
CID 98168048
1-(bromomethylsulfonyl)-3-ethylpiperidine
CID 83093383
1-(bromomethylsulfonyl)-3-propoxypiperidine
CID 83086360
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CID 83086079
1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine
CID 130507421
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82842490
(3S)-1-ethylsulfonyl-N-methylpiperidin-3-amine
CID 94476004
3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 80677029
(3R)-1-(cyclopropylmethylsulfonyl)piperidin-3-amine
CID 102977569
3-methyl-N-[2-[(3-methylpiperidin-1-yl)sulfonylamino]ethyl]piperidine-1-sulfonamide
CID 46595803

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
The IUPAC name of (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane (CID 98168050) is (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
The canonical SMILES for (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane is O=S(=O)(CBr)N1CCC[C@H]2O[C@@H]2C1.
What is the InChIKey of (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
The InChIKey is VDJMPLQONJOUDS-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H12BrNO3S/c8-5-13(10,11)9-3-1-2-6-7(4-9)12-6/h6-7H,1-5H2/t6-,7-/m1/s1.
What are the key properties of (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane?
(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane has a molecular weight of 270.15 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane is sourced from PubChem (CID 98168050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).