(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one

C16H20N2O4 — CID 30736250

IUPAC(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
SMILESO=C1OCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O4/c19-16-13(3-8-20-16)18-6-4-17(5-7-18)10-12-1-2-14-15(9-12)22-11-21-14/h1-2,9,13H,3-8,10-11H2/t13-/m0/s1
InChIKeyWLILDUWFMAVEEE-ZDUSSCGKSA-N
MW304.35 g/mol
LogP0.85
Rot. Bonds3

About (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one (PubChem CID 30736250) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
PubChem CID30736250
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
SMILESO=C1OCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O4/c19-16-13(3-8-20-16)18-6-4-17(5-7-18)10-12-1-2-14-15(9-12)22-11-21-14/h1-2,9,13H,3-8,10-11H2/t13-/m0/s1
InChIKeyWLILDUWFMAVEEE-ZDUSSCGKSA-N
XLogP0.85
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 42929925
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one
CID 97022719
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 1160901
(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 92770263
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1000352
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1090825
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one?
The IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one (CID 30736250) is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one?
The canonical SMILES for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one is O=C1OCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one?
The InChIKey is WLILDUWFMAVEEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-16-13(3-8-20-16)18-6-4-17(5-7-18)10-12-1-2-14-15(9-12)22-11-21-14/h1-2,9,13H,3-8,10-11H2/t13-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one?
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one has a molecular weight of 304.35 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one is sourced from PubChem (CID 30736250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).