4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one

C11H11NO4 — CID 18961179

IUPAC4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)CN1O
InChIInChI=1S/C11H11NO4/c13-11-4-8(5-12(11)14)7-1-2-9-10(3-7)16-6-15-9/h1-3,8,14H,4-6H2
InChIKeyRKYZHBMTXHQMLR-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.12
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one

4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one (PubChem CID 18961179) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
PubChem CID18961179
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)CN1O
InChIInChI=1S/C11H11NO4/c13-11-4-8(5-12(11)14)7-1-2-9-10(3-7)16-6-15-9/h1-3,8,14H,4-6H2
InChIKeyRKYZHBMTXHQMLR-UHFFFAOYSA-N
XLogP1.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
CID 100719629
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
CID 94700040
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one
CID 58196036
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]cyclopentane-1-carboxamide
CID 43822158

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one (CID 18961179) is 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one is O=C1CC(c2ccc3c(c2)OCO3)CN1O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one?
The InChIKey is RKYZHBMTXHQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-11-4-8(5-12(11)14)7-1-2-9-10(3-7)16-6-15-9/h1-3,8,14H,4-6H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one?
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one has a molecular weight of 221.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one is sourced from PubChem (CID 18961179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).