(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C8H12BrNO3 — CID 102383205

IUPAC(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@H]2CBr)O1
InChIInChI=1S/C8H12BrNO3/c1-8(2)12-6-4-10(11)5(3-9)7(6)13-8/h4-7H,3H2,1-2H3/t5-,6-,7+/m0/s1
InChIKeyXXHQCEGGLWKCSS-LYFYHCNISA-N
MW250.09 g/mol
LogP0.86
Rot. Bonds1

About (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 102383205) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID102383205
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@H]2CBr)O1
InChIInChI=1S/C8H12BrNO3/c1-8(2)12-6-4-10(11)5(3-9)7(6)13-8/h4-7H,3H2,1-2H3/t5-,6-,7+/m0/s1
InChIKeyXXHQCEGGLWKCSS-LYFYHCNISA-N
XLogP0.86
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium with MolForge

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Related Compounds

(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 58682836
(3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol
CID 11788707
(3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 46186551
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11241810
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 54528686
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 10943172
(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 11777609
(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
CID 12741636

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 102383205) is (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@H]2CBr)O1.
What is the InChIKey of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is XXHQCEGGLWKCSS-LYFYHCNISA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-8(2)12-6-4-10(11)5(3-9)7(6)13-8/h4-7H,3H2,1-2H3/t5-,6-,7+/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 250.09 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 102383205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).