(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione

C17H20N2O4 — CID 27523171

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
SMILESCC1CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C17H20N2O4/c1-11-4-6-18(7-5-11)13-9-16(20)19(17(13)21)12-2-3-14-15(8-12)23-10-22-14/h2-3,8,11,13H,4-7,9-10H2,1H3/t13-/m0/s1
InChIKeyCVMOMMJVSMXVOG-ZDUSSCGKSA-N
MW316.36 g/mol
LogP1.78
Rot. Bonds2

About (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione

(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione (PubChem CID 27523171) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
PubChem CID27523171
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
SMILESCC1CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C17H20N2O4/c1-11-4-6-18(7-5-11)13-9-16(20)19(17(13)21)12-2-3-14-15(8-12)23-10-22-14/h2-3,8,11,13H,4-7,9-10H2,1H3/t13-/m0/s1
InChIKeyCVMOMMJVSMXVOG-ZDUSSCGKSA-N
XLogP1.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.78
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

(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 7332545
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7305222
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 28922649
1-(4-hydroxyphenyl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 43826833
(3S)-1-(4-bromophenyl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 1034992
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 98299744
1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile
CID 2996986
ethyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228689
(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 41270678
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 42587134

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione (CID 27523171) is (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione is CC1CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is CVMOMMJVSMXVOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-4-6-18(7-5-11)13-9-16(20)19(17(13)21)12-2-3-14-15(8-12)23-10-22-14/h2-3,8,11,13H,4-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 316.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 27523171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).