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

C17H21N3O4 — CID 793963

IUPAC(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O
InChIInChI=1S/C17H21N3O4/c1-18-16(21)9-13(17(18)22)20-6-4-19(5-7-20)10-12-2-3-14-15(8-12)24-11-23-14/h2-3,8,13H,4-7,9-11H2,1H3/t13-/m0/s1
InChIKeyOEIYNNNLRMLIEL-ZDUSSCGKSA-N
MW331.37 g/mol
LogP0.29
Rot. Bonds3

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

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 793963) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID793963
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O
InChIInChI=1S/C17H21N3O4/c1-18-16(21)9-13(17(18)22)20-6-4-19(5-7-20)10-12-2-3-14-15(8-12)24-11-23-14/h2-3,8,13H,4-7,9-11H2,1H3/t13-/m0/s1
InChIKeyOEIYNNNLRMLIEL-ZDUSSCGKSA-N
XLogP0.29
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 1041103
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 1160901
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1090825
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1000352
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 1040904
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 2950565
methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109125
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione (CID 793963) is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O.
What is the InChIKey of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is OEIYNNNLRMLIEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-18-16(21)9-13(17(18)22)20-6-4-19(5-7-20)10-12-2-3-14-15(8-12)24-11-23-14/h2-3,8,13H,4-7,9-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 331.37 g/mol, XLogP of 0.29, 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]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 793963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).