(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol

C17H28NO3+ — CID 102411358

IUPAC(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol
SMILESCOC[C@H]1CC[C@H](COC)[N+]1(C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C17H28NO3/c1-18(11-17(19)14-7-5-4-6-8-14)15(12-20-2)9-10-16(18)13-21-3/h4-8,15-17,19H,9-13H2,1-3H3/q+1/t15-,16-,17-/m1/s1
InChIKeyHHJKUADQHNTXTD-BRWVUGGUSA-N
MW294.41 g/mol
LogP1.99
Rot. Bonds7

About (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol

(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol (PubChem CID 102411358) has the molecular formula C17H28NO3+ and a molecular weight of 294.41 g/mol. Its IUPAC name is (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol
PubChem CID102411358
Molecular FormulaC17H28NO3+
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol
SMILESCOC[C@H]1CC[C@H](COC)[N+]1(C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C17H28NO3/c1-18(11-17(19)14-7-5-4-6-8-14)15(12-20-2)9-10-16(18)13-21-3/h4-8,15-17,19H,9-13H2,1-3H3/q+1/t15-,16-,17-/m1/s1
InChIKeyHHJKUADQHNTXTD-BRWVUGGUSA-N
XLogP1.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol (CID 102411358) is (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol is COC[C@H]1CC[C@H](COC)[N+]1(C)C[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol?
The InChIKey is HHJKUADQHNTXTD-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H28NO3/c1-18(11-17(19)14-7-5-4-6-8-14)15(12-20-2)9-10-16(18)13-21-3/h4-8,15-17,19H,9-13H2,1-3H3/q+1/t15-,16-,17-/m1/s1.
What are the key properties of (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol?
(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol has a molecular weight of 294.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol is sourced from PubChem (CID 102411358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).