4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one

C18H26NO2+ — CID 57024322

IUPAC4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one
SMILESC[C@@H]1CCC[N+]1(O)C(=O)CCCC1Cc2ccccc2C1
InChIInChI=1S/C18H26NO2/c1-14-6-5-11-19(14,21)18(20)10-4-7-15-12-16-8-2-3-9-17(16)13-15/h2-3,8-9,14-15,21H,4-7,10-13H2,1H3/q+1/t14-,19?/m1/s1
InChIKeyOMUGSPWMDJQAJQ-MJTSIZKDSA-N
MW288.41 g/mol
LogP3.49
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one

4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one (PubChem CID 57024322) has the molecular formula C18H26NO2+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one
PubChem CID57024322
Molecular FormulaC18H26NO2+
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one
SMILESC[C@@H]1CCC[N+]1(O)C(=O)CCCC1Cc2ccccc2C1
InChIInChI=1S/C18H26NO2/c1-14-6-5-11-19(14,21)18(20)10-4-7-15-12-16-8-2-3-9-17(16)13-15/h2-3,8-9,14-15,21H,4-7,10-13H2,1H3/q+1/t14-,19?/m1/s1
InChIKeyOMUGSPWMDJQAJQ-MJTSIZKDSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one?
The IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one (CID 57024322) is 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one is C[C@@H]1CCC[N+]1(O)C(=O)CCCC1Cc2ccccc2C1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one?
The InChIKey is OMUGSPWMDJQAJQ-MJTSIZKDSA-N. The full InChI is InChI=1S/C18H26NO2/c1-14-6-5-11-19(14,21)18(20)10-4-7-15-12-16-8-2-3-9-17(16)13-15/h2-3,8-9,14-15,21H,4-7,10-13H2,1H3/q+1/t14-,19?/m1/s1.
What are the key properties of 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one?
4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one has a molecular weight of 288.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-1-hydroxy-2-methylpyrrolidin-1-ium-1-yl]butan-1-one is sourced from PubChem (CID 57024322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).