1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone

C29H33NO2 — CID 618197

IUPAC1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone
SMILESCC(C)(C)C(O)C1CCCN1C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-28(2,3)26(31)25-20-13-21-30(25)27(32)29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,25-26,31H,13,20-21H2,1-3H3
InChIKeyHTTRDQBRHZTSRN-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.42
Rot. Bonds5

About 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone

1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone (PubChem CID 618197) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone.

Molecular Properties

Compound Name1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone
PubChem CID618197
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone
SMILESCC(C)(C)C(O)C1CCCN1C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-28(2,3)26(31)25-20-13-21-30(25)27(32)29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,25-26,31H,13,20-21H2,1-3H3
InChIKeyHTTRDQBRHZTSRN-UHFFFAOYSA-N
XLogP5.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone?
The IUPAC name of 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone (CID 618197) is 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone.
What is the SMILES notation for 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone?
The canonical SMILES for 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone is CC(C)(C)C(O)C1CCCN1C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone?
The InChIKey is HTTRDQBRHZTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-28(2,3)26(31)25-20-13-21-30(25)27(32)29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,25-26,31H,13,20-21H2,1-3H3.
What are the key properties of 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone?
1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone has a molecular weight of 427.59 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxy-2,2-dimethylpropyl)pyrrolidin-1-yl]-2,2,2-triphenylethanone is sourced from PubChem (CID 618197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).