1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

C14H17ClN2O3 — CID 119410841

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESN[C@@H]1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C14H17ClN2O3/c15-11-5-9(6-12-14(11)20-4-3-19-12)7-13(18)17-2-1-10(16)8-17/h5-6,10H,1-4,7-8,16H2/t10-/m1/s1
InChIKeyLLMFYCWIXQBFFR-SNVBAGLBSA-N
MW296.75 g/mol
LogP1.21
Rot. Bonds2

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 119410841) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID119410841
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESN[C@@H]1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C14H17ClN2O3/c15-11-5-9(6-12-14(11)20-4-3-19-12)7-13(18)17-2-1-10(16)8-17/h5-6,10H,1-4,7-8,16H2/t10-/m1/s1
InChIKeyLLMFYCWIXQBFFR-SNVBAGLBSA-N
XLogP1.21
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone with MolForge

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636684
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 120815209
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride
CID 120815208
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
CID 125120631
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971157
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355973
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487242

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (CID 119410841) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is N[C@@H]1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is LLMFYCWIXQBFFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-11-5-9(6-12-14(11)20-4-3-19-12)7-13(18)17-2-1-10(16)8-17/h5-6,10H,1-4,7-8,16H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 296.75 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is sourced from PubChem (CID 119410841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).