(3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C17H25NO3 — CID 134924652

IUPAC(3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)[N+]1([O-])Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-5-14-16-15(20-17(3,4)21-16)12(2)18(14,19)11-13-9-7-6-8-10-13/h6-10,12,14-16H,5,11H2,1-4H3/t12-,14+,15+,16-,18?/m0/s1
InChIKeyLUKWIIJLHWRDHE-HZSGBXBNSA-N
MW291.39 g/mol
LogP3.20
Rot. Bonds3

About (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 134924652) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID134924652
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)[N+]1([O-])Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-5-14-16-15(20-17(3,4)21-16)12(2)18(14,19)11-13-9-7-6-8-10-13/h6-10,12,14-16H,5,11H2,1-4H3/t12-,14+,15+,16-,18?/m0/s1
InChIKeyLUKWIIJLHWRDHE-HZSGBXBNSA-N
XLogP3.20
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium with MolForge

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Related Compounds

[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
CID 15114850
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 134924652) is (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)[N+]1([O-])Cc1ccccc1.
What is the InChIKey of (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is LUKWIIJLHWRDHE-HZSGBXBNSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-14-16-15(20-17(3,4)21-16)12(2)18(14,19)11-13-9-7-6-8-10-13/h6-10,12,14-16H,5,11H2,1-4H3/t12-,14+,15+,16-,18?/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 291.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-5-benzyl-4-ethyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 134924652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).