3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one

C17H25NO2 — CID 146242730

IUPAC3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one
SMILESCCC1(CC)CC(CCOCc2ccccc2)NC1=O
InChIInChI=1S/C17H25NO2/c1-3-17(4-2)12-15(18-16(17)19)10-11-20-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,19)
InChIKeyITZZUNFNEHIMEE-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.29
Rot. Bonds7

About 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one

3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one (PubChem CID 146242730) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one
PubChem CID146242730
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one
SMILESCCC1(CC)CC(CCOCc2ccccc2)NC1=O
InChIInChI=1S/C17H25NO2/c1-3-17(4-2)12-15(18-16(17)19)10-11-20-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,19)
InChIKeyITZZUNFNEHIMEE-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one (CID 146242730) is 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one is CCC1(CC)CC(CCOCc2ccccc2)NC1=O.
What is the InChIKey of 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one?
The InChIKey is ITZZUNFNEHIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-17(4-2)12-15(18-16(17)19)10-11-20-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,19).
What are the key properties of 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one?
3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 146242730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).