5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one

C14H17NO3 — CID 104687565

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
SMILESCCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1
InChIInChI=1S/C14H17NO3/c1-2-14(6-5-13(16)15-14)8-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyXBFZNRDIPUADFU-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.02
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one

5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one (PubChem CID 104687565) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
PubChem CID104687565
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
SMILESCCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1
InChIInChI=1S/C14H17NO3/c1-2-14(6-5-13(16)15-14)8-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyXBFZNRDIPUADFU-UHFFFAOYSA-N
XLogP2.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
5-[[4-(difluoromethoxy)phenyl]methyl]-5-ethylpyrrolidin-2-one
CID 104687413
5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 104687511
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 42371762
5-ethyl-5-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-2-one
CID 113441381
(5S,10S)-9-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-1,9-diazaspiro[4.5]decan-2-one
CID 97386039
(5S,10R)-9-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-1,9-diazaspiro[4.5]decan-2-one
CID 97392428
5-ethyl-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
CID 104687535
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42369963
3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 26341331
3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide
CID 56860383
1-[1-(1,3-benzodioxol-5-ylmethyl)cyclobutyl]-N-methylmethanamine
CID 116929385

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one (CID 104687565) is 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one is CCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one?
The InChIKey is XBFZNRDIPUADFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-14(6-5-13(16)15-14)8-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one?
5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one is sourced from PubChem (CID 104687565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).