2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

C16H21NO4 — CID 62468235

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCC1CCCO
InChIInChI=1S/C16H21NO4/c18-8-2-4-13-3-1-7-17(13)16(19)12-5-6-14-15(11-12)21-10-9-20-14/h5-6,11,13,18H,1-4,7-10H2
InChIKeySWAIABJUAXAQHG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.83
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (PubChem CID 62468235) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
PubChem CID62468235
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCC1CCCO
InChIInChI=1S/C16H21NO4/c18-8-2-4-13-3-1-7-17(13)16(19)12-5-6-14-15(11-12)21-10-9-20-14/h5-6,11,13,18H,1-4,7-10H2
InChIKeySWAIABJUAXAQHG-UHFFFAOYSA-N
XLogP1.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937
furan-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468240
(4-amino-3-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107075139
(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933017
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (CID 62468235) is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCCC1CCCO.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The InChIKey is SWAIABJUAXAQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-8-2-4-13-3-1-7-17(13)16(19)12-5-6-14-15(11-12)21-10-9-20-14/h5-6,11,13,18H,1-4,7-10H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone has a molecular weight of 291.35 g/mol, XLogP of 1.83, 4 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-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62468235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).