(3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium

C8H15NO2 — CID 102508248

IUPAC(3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC(C)(C)O[C@@H]1CC=[N+]([O-])C1
InChIInChI=1S/C8H15NO2/c1-8(2,3)11-7-4-5-9(10)6-7/h5,7H,4,6H2,1-3H3/t7-/m1/s1
InChIKeySXHQCADVWYOVHW-SSDOTTSWSA-N
MW157.21 g/mol
LogP1.15
Rot. Bonds1

About (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium

(3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 102508248) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID102508248
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC(C)(C)O[C@@H]1CC=[N+]([O-])C1
InChIInChI=1S/C8H15NO2/c1-8(2,3)11-7-4-5-9(10)6-7/h5,7H,4,6H2,1-3H3/t7-/m1/s1
InChIKeySXHQCADVWYOVHW-SSDOTTSWSA-N
XLogP1.15
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(3R)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-diphenylsilane
CID 15427815
(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
CID 10998783
(2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
CID 11311091
3-[(2-methylpropan-2-yl)oxy]thietane 1,1-dioxide
CID 171454190
1-tert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclobutane
CID 171055813
1-methyl-4-[(2-methylpropan-2-yl)oxy]cyclooctene
CID 68741216
methane;N-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobutan-1-amine
CID 158877825
1-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutane
CID 90210270
2-[(2-methylpropan-2-yl)oxy]-1,3-dioxolane
CID 23262085
7,12-bis[(2-methylpropan-2-yl)oxy]heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane
CID 14220126
trans-(1R,2R)-1,2-bis[(2-methylpropan-2-yl)oxy]cyclobutane
CID 66800520
1-tert-butyl-4-[(2-methylpropan-2-yl)oxy]piperidine
CID 59522786

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (CID 102508248) is (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is CC(C)(C)O[C@@H]1CC=[N+]([O-])C1.
What is the InChIKey of (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is SXHQCADVWYOVHW-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-8(2,3)11-7-4-5-9(10)6-7/h5,7H,4,6H2,1-3H3/t7-/m1/s1.
What are the key properties of (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
(3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 157.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 102508248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).