1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one

C16H21NO4 — CID 104512586

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H21NO4/c1-2-3-11-6-16(19)17(8-11)9-13(18)12-4-5-14-15(7-12)21-10-20-14/h4-5,7,11,13,18H,2-3,6,8-10H2,1H3
InChIKeyFXSJRDRTTJMHKP-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.10
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one

1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one (PubChem CID 104512586) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one
PubChem CID104512586
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H21NO4/c1-2-3-11-6-16(19)17(8-11)9-13(18)12-4-5-14-15(7-12)21-10-20-14/h4-5,7,11,13,18H,2-3,6,8-10H2,1H3
InChIKeyFXSJRDRTTJMHKP-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one
CID 104512576
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methylpyridin-2-one
CID 62963594
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
1-(1,3-benzodioxol-5-yl)-2-[methyl(pentan-2-yl)amino]ethanol
CID 54949004
1-(1,3-benzodioxol-5-yl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 60979825
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one
CID 168506792
4-(1,3-benzodioxol-5-yl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 119075095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one (CID 104512586) is 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(CC(O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one?
The InChIKey is FXSJRDRTTJMHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-3-11-6-16(19)17(8-11)9-13(18)12-4-5-14-15(7-12)21-10-20-14/h4-5,7,11,13,18H,2-3,6,8-10H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one?
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104512586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).