2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H17NO4 — CID 61408827

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCC1CO
InChIInChI=1S/C14H17NO4/c16-9-10-3-2-6-15(10)14(17)11-4-1-5-12-13(11)19-8-7-18-12/h1,4-5,10,16H,2-3,6-9H2
InChIKeyLHHPYFOETVZIAA-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.05
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 61408827) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID61408827
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCC1CO
InChIInChI=1S/C14H17NO4/c16-9-10-3-2-6-15(10)14(17)11-4-1-5-12-13(11)19-8-7-18-12/h1,4-5,10,16H,2-3,6-9H2
InChIKeyLHHPYFOETVZIAA-UHFFFAOYSA-N
XLogP1.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 63755916
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95606100
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603400
[(2R)-2-(aminomethyl)piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124573517
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
1,3-benzodioxol-4-yl-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 95335478

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 61408827) is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cccc2c1OCCO2)N1CCCC1CO.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LHHPYFOETVZIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-9-10-3-2-6-15(10)14(17)11-4-1-5-12-13(11)19-8-7-18-12/h1,4-5,10,16H,2-3,6-9H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 263.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 61408827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).