(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione

C17H20N2O4 — CID 7456103

IUPAC(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](Nc2ccc3c(c2)OCO3)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H20N2O4/c20-16-9-13(17(21)19(16)12-4-2-1-3-5-12)18-11-6-7-14-15(8-11)23-10-22-14/h6-8,12-13,18H,1-5,9-10H2/t13-/m1/s1
InChIKeyDCNSRDUOZCLLKU-CYBMUJFWSA-N
MW316.36 g/mol
LogP2.29
Rot. Bonds3

About (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione

(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione (PubChem CID 7456103) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
PubChem CID7456103
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](Nc2ccc3c(c2)OCO3)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H20N2O4/c20-16-9-13(17(21)19(16)12-4-2-1-3-5-12)18-11-6-7-14-15(8-11)23-10-22-14/h6-8,12-13,18H,1-5,9-10H2/t13-/m1/s1
InChIKeyDCNSRDUOZCLLKU-CYBMUJFWSA-N
XLogP2.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-cyclopentyl-3-(4-fluoroanilino)pyrrolidine-2,5-dione
CID 7456009
1-cyclopentyl-3-(pyridin-4-ylamino)pyrrolidine-2,5-dione
CID 43637410
(3S)-1-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylamino)pyrrolidine-2,5-dione
CID 51453721
4-[(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
CID 43637380
(3R)-1-cyclopentyl-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 7455923
1-cycloheptyl-3-(1,2-oxazol-4-ylamino)pyrrolidine-2,5-dione
CID 62903654
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98289728
1-cyclopropyl-3-(quinoxalin-6-ylamino)pyrrolidine-2,5-dione
CID 60933132
3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553226
1-cyclopentyl-3-(2,5-dimethylanilino)pyrrolidine-2,5-dione
CID 43637342
trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
CID 102730964
N-(1,3-benzodioxol-5-yl)-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 2660752

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione (CID 7456103) is (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione is O=C1C[C@@H](Nc2ccc3c(c2)OCO3)C(=O)N1C1CCCCC1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione?
The InChIKey is DCNSRDUOZCLLKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-16-9-13(17(21)19(16)12-4-2-1-3-5-12)18-11-6-7-14-15(8-11)23-10-22-14/h6-8,12-13,18H,1-5,9-10H2/t13-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione?
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione has a molecular weight of 316.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione is sourced from PubChem (CID 7456103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).