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

C13H25NO3 — CID 11311091

IUPAC(2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESC[C@@H]1[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)C=[N+]1[O-]
InChIInChI=1S/C13H25NO3/c1-9-11(17-13(5,6)7)10(8-14(9)15)16-12(2,3)4/h8-11H,1-7H3/t9-,10-,11-/m1/s1
InChIKeyXVQNNHQRPRJQGI-GMTAPVOTSA-N
MW243.35 g/mol
LogP2.34
Rot. Bonds2

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

(2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 11311091) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID11311091
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESC[C@@H]1[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)C=[N+]1[O-]
InChIInChI=1S/C13H25NO3/c1-9-11(17-13(5,6)7)10(8-14(9)15)16-12(2,3)4/h8-11H,1-7H3/t9-,10-,11-/m1/s1
InChIKeyXVQNNHQRPRJQGI-GMTAPVOTSA-N
XLogP2.34
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (CID 11311091) is (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is C[C@@H]1[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)C=[N+]1[O-].
What is the InChIKey of (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is XVQNNHQRPRJQGI-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9-11(17-13(5,6)7)10(8-14(9)15)16-12(2,3)4/h8-11H,1-7H3/t9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
(2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 243.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 11311091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).