4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

C17H21N3O4 — CID 119410414

IUPAC4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESN[C@@H]1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1
InChIInChI=1S/C17H21N3O4/c18-12-3-4-19(10-12)17(22)11-7-16(21)20(9-11)13-1-2-14-15(8-13)24-6-5-23-14/h1-2,8,11-12H,3-7,9-10,18H2/t11?,12-/m1/s1
InChIKeySGHXHWUTWVOCCP-PIJUOVFKSA-N
MW331.37 g/mol
LogP0.37
Rot. Bonds2

About 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (PubChem CID 119410414) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
PubChem CID119410414
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESN[C@@H]1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1
InChIInChI=1S/C17H21N3O4/c18-12-3-4-19(10-12)17(22)11-7-16(21)20(9-11)13-1-2-14-15(8-13)24-6-5-23-14/h1-2,8,11-12H,3-7,9-10,18H2/t11?,12-/m1/s1
InChIKeySGHXHWUTWVOCCP-PIJUOVFKSA-N
XLogP0.37
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
(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
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(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
N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 41246549
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8005857
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (CID 119410414) is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is N[C@@H]1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The InChIKey is SGHXHWUTWVOCCP-PIJUOVFKSA-N. The full InChI is InChI=1S/C17H21N3O4/c18-12-3-4-19(10-12)17(22)11-7-16(21)20(9-11)13-1-2-14-15(8-13)24-6-5-23-14/h1-2,8,11-12H,3-7,9-10,18H2/t11?,12-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one has a molecular weight of 331.37 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 119410414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).