(1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C15H24BrNO3S — CID 53496923

IUPAC(1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCCC1CBr)C(=O)C2
InChIInChI=1S/C15H24BrNO3S/c1-14(2)11-5-6-15(14,13(18)8-11)10-21(19,20)17-7-3-4-12(17)9-16/h11-12H,3-10H2,1-2H3/t11-,12?,15-/m1/s1
InChIKeyBUMYYNGIGLXHIZ-KKXIITGPSA-N
MW378.33 g/mol
LogP2.57
Rot. Bonds4

About (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 53496923) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID53496923
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name(1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCCC1CBr)C(=O)C2
InChIInChI=1S/C15H24BrNO3S/c1-14(2)11-5-6-15(14,13(18)8-11)10-21(19,20)17-7-3-4-12(17)9-16/h11-12H,3-10H2,1-2H3/t11-,12?,15-/m1/s1
InChIKeyBUMYYNGIGLXHIZ-KKXIITGPSA-N
XLogP2.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 53496923) is (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCCC1CBr)C(=O)C2.
What is the InChIKey of (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is BUMYYNGIGLXHIZ-KKXIITGPSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-14(2)11-5-6-15(14,13(18)8-11)10-21(19,20)17-7-3-4-12(17)9-16/h11-12H,3-10H2,1-2H3/t11-,12?,15-/m1/s1.
What are the key properties of (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 378.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[2-(bromomethyl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 53496923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).