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

C12H23NO3 — CID 10998783

IUPAC(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC(C)(C)O[C@@H]1C=[N+]([O-])C[C@H]1OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)15-9-7-13(14)8-10(9)16-12(4,5)6/h7,9-10H,8H2,1-6H3/t9-,10-/m1/s1
InChIKeyIXLAAOUEZCLPRR-NXEZZACHSA-N
MW229.32 g/mol
LogP1.95
Rot. Bonds2

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

(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 10998783) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID10998783
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC(C)(C)O[C@@H]1C=[N+]([O-])C[C@H]1OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)15-9-7-13(14)8-10(9)16-12(4,5)6/h7,9-10H,8H2,1-6H3/t9-,10-/m1/s1
InChIKeyIXLAAOUEZCLPRR-NXEZZACHSA-N
XLogP1.95
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.95
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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Related Compounds

(2R,3R,4R)-2-methyl-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
CID 11311091
(3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
CID 102508248
1-tert-butyl-2-[(2-methylpropan-2-yl)oxy]cyclobutane
CID 171055813
trans-(1R,2R)-1,2-bis[(2-methylpropan-2-yl)oxy]cyclobutane
CID 66800520
(1R,2S,3R,4R)-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1,2,3-triol
CID 118186347
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
(2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium
CID 71519133
(1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol
CID 101333945
(1R,3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylic acid
CID 68663178
2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane
CID 89137075
3-[(2-methylpropan-2-yl)oxy]-2-propoxycyclobutan-1-ol
CID 107942520
(3S,3aR,6S,6aR)-3,6-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 139315398

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (CID 10998783) is (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is CC(C)(C)O[C@@H]1C=[N+]([O-])C[C@H]1OC(C)(C)C.
What is the InChIKey of (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is IXLAAOUEZCLPRR-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)15-9-7-13(14)8-10(9)16-12(4,5)6/h7,9-10H,8H2,1-6H3/t9-,10-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 229.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 10998783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).