hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium

C17H25NO9Y — CID 168989614

IUPAChydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium
SMILESCCN(C(=O)OOO)C(C)Cc1ccc2c(c1)OCO2.O=C(O)CCCO.[Y]
InChIInChI=1S/C13H17NO6.C4H8O3.Y/c1-3-14(13(15)19-20-16)9(2)6-10-4-5-11-12(7-10)18-8-17-11;5-3-1-2-4(6)7;/h4-5,7,9,16H,3,6,8H2,1-2H3;5H,1-3H2,(H,6,7);
InChIKeyGNLCFWGGBHCKPV-UHFFFAOYSA-N
MW476.29 g/mol
LogP2.05
Rot. Bonds8

About hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium

hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium (PubChem CID 168989614) has the molecular formula C17H25NO9Y and a molecular weight of 476.29 g/mol. Its IUPAC name is hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium.

Molecular Properties

Compound Namehydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium
PubChem CID168989614
Molecular FormulaC17H25NO9Y
Molecular Weight476.29 g/mol
Exact Mass476.06
IUPAC Namehydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium
SMILESCCN(C(=O)OOO)C(C)Cc1ccc2c(c1)OCO2.O=C(O)CCCO.[Y]
InChIInChI=1S/C13H17NO6.C4H8O3.Y/c1-3-14(13(15)19-20-16)9(2)6-10-4-5-11-12(7-10)18-8-17-11;5-3-1-2-4(6)7;/h4-5,7,9,16H,3,6,8H2,1-2H3;5H,1-3H2,(H,6,7);
InChIKeyGNLCFWGGBHCKPV-UHFFFAOYSA-N
XLogP2.05
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
CID 168989348
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
6-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylhexanamide
CID 168989675
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
CID 168989431
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate
CID 168989444
2-(1,3-benzodioxol-5-yl)-N-ethyl-N-(4-hydroxybutan-2-yl)acetamide
CID 56759211

Frequently Asked Questions

What is the IUPAC name of hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium?
The IUPAC name of hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium (CID 168989614) is hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium.
What is the SMILES notation for hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium?
The canonical SMILES for hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium is CCN(C(=O)OOO)C(C)Cc1ccc2c(c1)OCO2.O=C(O)CCCO.[Y].
What is the InChIKey of hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium?
The InChIKey is GNLCFWGGBHCKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6.C4H8O3.Y/c1-3-14(13(15)19-20-16)9(2)6-10-4-5-11-12(7-10)18-8-17-11;5-3-1-2-4(6)7;/h4-5,7,9,16H,3,6,8H2,1-2H3;5H,1-3H2,(H,6,7);.
What are the key properties of hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium?
hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium has a molecular weight of 476.29 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium is sourced from PubChem (CID 168989614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).