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

C9H15NO3 — CID 58682836

IUPAC(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC[C@@H]1[C@@H]2OC(C)(C)OC2C=[N+]1[O-]
InChIInChI=1S/C9H15NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h5-8H,4H2,1-3H3/t6-,7?,8+/m1/s1
InChIKeySLMVMULNEOGZCD-QUFPSDLASA-N
MW185.22 g/mol
LogP0.88
Rot. Bonds1

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

(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 58682836) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID58682836
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC[C@@H]1[C@@H]2OC(C)(C)OC2C=[N+]1[O-]
InChIInChI=1S/C9H15NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h5-8H,4H2,1-3H3/t6-,7?,8+/m1/s1
InChIKeySLMVMULNEOGZCD-QUFPSDLASA-N
XLogP0.88
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.88
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

(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
(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
(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
(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
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(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
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 54365077
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 10943172
(3R)-3-ethyl-2,2-dimethyloxirane
CID 12568504
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812

Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 58682836) is (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC[C@@H]1[C@@H]2OC(C)(C)OC2C=[N+]1[O-].
What is the InChIKey of (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is SLMVMULNEOGZCD-QUFPSDLASA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h5-8H,4H2,1-3H3/t6-,7?,8+/m1/s1.
What are the key properties of (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 185.22 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 58682836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).