3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C19H24N2O6 — CID 52502610

IUPAC3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(C[C@H](O)COc2ccc3c(c2)OCO3)C(=O)C12CCCCC2
InChIInChI=1S/C19H24N2O6/c1-20-18(24)21(17(23)19(20)7-3-2-4-8-19)10-13(22)11-25-14-5-6-15-16(9-14)27-12-26-15/h5-6,9,13,22H,2-4,7-8,10-12H2,1H3/t13-/m0/s1
InChIKeyDUTSPPQAGIFGIP-ZDUSSCGKSA-N
MW376.41 g/mol
LogP1.75
Rot. Bonds5

About 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 52502610) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID52502610
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(C[C@H](O)COc2ccc3c(c2)OCO3)C(=O)C12CCCCC2
InChIInChI=1S/C19H24N2O6/c1-20-18(24)21(17(23)19(20)7-3-2-4-8-19)10-13(22)11-25-14-5-6-15-16(9-14)27-12-26-15/h5-6,9,13,22H,2-4,7-8,10-12H2,1H3/t13-/m0/s1
InChIKeyDUTSPPQAGIFGIP-ZDUSSCGKSA-N
XLogP1.75
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31576115
3-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51223241
1-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 94817569
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2134501
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 6603270

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 52502610) is 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(C[C@H](O)COc2ccc3c(c2)OCO3)C(=O)C12CCCCC2.
What is the InChIKey of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is DUTSPPQAGIFGIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-20-18(24)21(17(23)19(20)7-3-2-4-8-19)10-13(22)11-25-14-5-6-15-16(9-14)27-12-26-15/h5-6,9,13,22H,2-4,7-8,10-12H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 376.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 52502610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).