(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one

C18H22N2O5 — CID 31851306

IUPAC(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)C[C@H](C)O1
InChIInChI=1S/C18H22N2O5/c1-11-7-19(8-12(2)25-11)18(22)13-5-17(21)20(9-13)14-3-4-15-16(6-14)24-10-23-15/h3-4,6,11-13H,5,7-10H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyKCMCQAURDXFTEL-FRRDWIJNSA-N
MW346.38 g/mol
LogP1.40
Rot. Bonds2

About (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one

(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one (PubChem CID 31851306) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
PubChem CID31851306
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)C[C@H](C)O1
InChIInChI=1S/C18H22N2O5/c1-11-7-19(8-12(2)25-11)18(22)13-5-17(21)20(9-13)14-3-4-15-16(6-14)24-10-23-15/h3-4,6,11-13H,5,7-10H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyKCMCQAURDXFTEL-FRRDWIJNSA-N
XLogP1.40
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
1-(4-chlorophenyl)-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 6471738
4-(2,6-dimethylmorpholine-4-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17310611
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472
1-(1,3-benzodioxol-5-yl)-4-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 166213816
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
(4R)-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7438172

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one (CID 31851306) is (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one is C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)C[C@H](C)O1.
What is the InChIKey of (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one?
The InChIKey is KCMCQAURDXFTEL-FRRDWIJNSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-7-19(8-12(2)25-11)18(22)13-5-17(21)20(9-13)14-3-4-15-16(6-14)24-10-23-15/h3-4,6,11-13H,5,7-10H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one?
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one has a molecular weight of 346.38 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 31851306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).