1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one

C17H31NO2 — CID 90244695

IUPAC1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one
SMILESCCC(C(=O)N1C(CC)CC[C@H]1CC)C1CCCOC1
InChIInChI=1S/C17H31NO2/c1-4-14-9-10-15(5-2)18(14)17(19)16(6-3)13-8-7-11-20-12-13/h13-16H,4-12H2,1-3H3/t13?,14-,15?,16?/m1/s1
InChIKeyQUAHNFIEYWRHGK-PYEOEOCKSA-N
MW281.44 g/mol
LogP3.62
Rot. Bonds5

About 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one

1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one (PubChem CID 90244695) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one
PubChem CID90244695
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one
SMILESCCC(C(=O)N1C(CC)CC[C@H]1CC)C1CCCOC1
InChIInChI=1S/C17H31NO2/c1-4-14-9-10-15(5-2)18(14)17(19)16(6-3)13-8-7-11-20-12-13/h13-16H,4-12H2,1-3H3/t13?,14-,15?,16?/m1/s1
InChIKeyQUAHNFIEYWRHGK-PYEOEOCKSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
The IUPAC name of 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one (CID 90244695) is 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
The canonical SMILES for 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one is CCC(C(=O)N1C(CC)CC[C@H]1CC)C1CCCOC1.
What is the InChIKey of 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
The InChIKey is QUAHNFIEYWRHGK-PYEOEOCKSA-N. The full InChI is InChI=1S/C17H31NO2/c1-4-14-9-10-15(5-2)18(14)17(19)16(6-3)13-8-7-11-20-12-13/h13-16H,4-12H2,1-3H3/t13?,14-,15?,16?/m1/s1.
What are the key properties of 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,5-diethylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one is sourced from PubChem (CID 90244695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).