1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium

C21H34NO2+ — CID 940345

IUPAC1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium
SMILESCC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCCC3)O2)cc1
InChIInChI=1S/C21H34NO2/c1-21(2,3)18-10-7-17(8-11-18)9-12-20-23-16-19(24-20)15-22(4)13-5-6-14-22/h7-8,10-11,19-20H,5-6,9,12-16H2,1-4H3/q+1/t19-,20+/m0/s1
InChIKeyKHXWWYCKNCJMQT-VQTJNVASSA-N
MW332.51 g/mol
LogP3.90
Rot. Bonds5

About 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium

1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium (PubChem CID 940345) has the molecular formula C21H34NO2+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium
PubChem CID940345
Molecular FormulaC21H34NO2+
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Name1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium
SMILESCC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCCC3)O2)cc1
InChIInChI=1S/C21H34NO2/c1-21(2,3)18-10-7-17(8-11-18)9-12-20-23-16-19(24-20)15-22(4)13-5-6-14-22/h7-8,10-11,19-20H,5-6,9,12-16H2,1-4H3/q+1/t19-,20+/m0/s1
InChIKeyKHXWWYCKNCJMQT-VQTJNVASSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium (CID 940345) is 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium is CC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCCC3)O2)cc1.
What is the InChIKey of 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium?
The InChIKey is KHXWWYCKNCJMQT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H34NO2/c1-21(2,3)18-10-7-17(8-11-18)9-12-20-23-16-19(24-20)15-22(4)13-5-6-14-22/h7-8,10-11,19-20H,5-6,9,12-16H2,1-4H3/q+1/t19-,20+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium?
1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium has a molecular weight of 332.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 940345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).