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

C14H17NO4 — CID 94196521

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H]1CO
InChIInChI=1S/C14H17NO4/c16-8-10-4-3-7-15(10)14(17)13-9-18-11-5-1-2-6-12(11)19-13/h1-2,5-6,10,13,16H,3-4,7-9H2/t10-,13+/m1/s1
InChIKeyKSAQSXZDBSGXRM-MFKMUULPSA-N
MW263.29 g/mol
LogP0.81
Rot. Bonds2

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

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 94196521) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID94196521
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H]1CO
InChIInChI=1S/C14H17NO4/c16-8-10-4-3-7-15(10)14(17)13-9-18-11-5-1-2-6-12(11)19-13/h1-2,5-6,10,13,16H,3-4,7-9H2/t10-,13+/m1/s1
InChIKeyKSAQSXZDBSGXRM-MFKMUULPSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62467002
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217725
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602567
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428008
(2S)-1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263820
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603037
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 99618548
3,4-dihydro-2H-chromen-3-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421216
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
3,4-dihydro-2H-chromen-4-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 63710482
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 94196521) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H]1CO.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KSAQSXZDBSGXRM-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17NO4/c16-8-10-4-3-7-15(10)14(17)13-9-18-11-5-1-2-6-12(11)19-13/h1-2,5-6,10,13,16H,3-4,7-9H2/t10-,13+/m1/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 263.29 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 94196521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).