1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

C15H19N3O4 — CID 108876996

IUPAC1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)Nc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C15H19N3O4/c1-9(2)18-7-11(6-14(18)19)17-15(20)16-10-3-4-12-13(5-10)22-8-21-12/h3-5,9,11H,6-8H2,1-2H3,(H2,16,17,20)
InChIKeyAFKMUKVDLGBZLT-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.55
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108876996) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108876996
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)Nc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C15H19N3O4/c1-9(2)18-7-11(6-14(18)19)17-15(20)16-10-3-4-12-13(5-10)22-8-21-12/h3-5,9,11H,6-8H2,1-2H3,(H2,16,17,20)
InChIKeyAFKMUKVDLGBZLT-UHFFFAOYSA-N
XLogP1.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876998
1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7209067
1-(3-chloro-4-methylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876749
1-(3-chloro-4-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876969
1-(3,5-dichlorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876978
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95774874
1-(3-methoxyphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876863
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 172665353
(3S)-N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373432
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
(3R)-N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373430

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108876996) is 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is CC(C)N1CC(NC(=O)Nc2ccc3c(c2)OCO3)CC1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is AFKMUKVDLGBZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-9(2)18-7-11(6-14(18)19)17-15(20)16-10-3-4-12-13(5-10)22-8-21-12/h3-5,9,11H,6-8H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 305.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108876996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).