1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione

C18H22N2O4 — CID 138621554

IUPAC1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14-/m0/s1
InChIKeyLZEDSUIDZYIEKS-KBPBESRZSA-N
MW330.38 g/mol
LogP1.44
Rot. Bonds3

About 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione (PubChem CID 138621554) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
PubChem CID138621554
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14-/m0/s1
InChIKeyLZEDSUIDZYIEKS-KBPBESRZSA-N
XLogP1.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione
CID 138621671
1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621440
(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 138621604
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione
CID 138621600
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylpyrrolidin-2-one
CID 138621844
1-(cyclopropylmethyl)-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621401
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione
CID 138621446
(3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 138621468
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 138621845
2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 138621369

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione (CID 138621554) is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione?
The InChIKey is LZEDSUIDZYIEKS-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14-/m0/s1.
What are the key properties of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione?
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione has a molecular weight of 330.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138621554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).