[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol

C14H19NO3 — CID 79028441

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CC1COc2ccccc2O1
InChIInChI=1S/C14H19NO3/c16-9-11-4-3-7-15(11)8-12-10-17-13-5-1-2-6-14(13)18-12/h1-2,5-6,11-12,16H,3-4,7-10H2/t11-,12?/m0/s1
InChIKeyZCMKXZAUXNERNF-PXYINDEMSA-N
MW249.31 g/mol
LogP1.28
Rot. Bonds3

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol (PubChem CID 79028441) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol
PubChem CID79028441
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CC1COc2ccccc2O1
InChIInChI=1S/C14H19NO3/c16-9-11-4-3-7-15(11)8-12-10-17-13-5-1-2-6-14(13)18-12/h1-2,5-6,11-12,16H,3-4,7-10H2/t11-,12?/m0/s1
InChIKeyZCMKXZAUXNERNF-PXYINDEMSA-N
XLogP1.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 62469246
[1-(oxiran-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 61407709
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94196521
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
[(2S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 79036064
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262661
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 54306935

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol (CID 79028441) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CC1COc2ccccc2O1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol?
The InChIKey is ZCMKXZAUXNERNF-PXYINDEMSA-N. The full InChI is InChI=1S/C14H19NO3/c16-9-11-4-3-7-15(11)8-12-10-17-13-5-1-2-6-14(13)18-12/h1-2,5-6,11-12,16H,3-4,7-10H2/t11-,12?/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol has a molecular weight of 249.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 79028441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).