N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide

C12H17NO5 — CID 79021326

IUPACN-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
SMILESCCCCNC(=O)COc1coc(CO)cc1=O
InChIInChI=1S/C12H17NO5/c1-2-3-4-13-12(16)8-18-11-7-17-9(6-14)5-10(11)15/h5,7,14H,2-4,6,8H2,1H3,(H,13,16)
InChIKeyPIZQRWNPQOAKAE-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.43
Rot. Bonds7

About N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide

N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide (PubChem CID 79021326) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
PubChem CID79021326
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC NameN-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
SMILESCCCCNC(=O)COc1coc(CO)cc1=O
InChIInChI=1S/C12H17NO5/c1-2-3-4-13-12(16)8-18-11-7-17-9(6-14)5-10(11)15/h5,7,14H,2-4,6,8H2,1H3,(H,13,16)
InChIKeyPIZQRWNPQOAKAE-UHFFFAOYSA-N
XLogP0.43
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(Ethylcarbamoyl)-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010944
2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxy-N-(2,2,2-trifluoroethyl)acetamide
CID 79869775
2-[(Diethylazaniumyl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
CID 29529863
N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
CID 54696516
3-hydroxy-6-(hydroxymethyl)-4-oxo-N-propylpyran-2-carboxamide
CID 89078883
N-(3-amino-3-methylpentyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
CID 89080855
N-(2-amino-2-ethylbutyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
CID 89390541
3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide
CID 130410727
Diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium
CID 4745129
N-cyclohexyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
CID 79021111
2-(Hydroxymethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 79021162
2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxy-N-methylacetamide
CID 79021216

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide (CID 79021326) is N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide is CCCCNC(=O)COc1coc(CO)cc1=O.
What is the InChIKey of N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is PIZQRWNPQOAKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-3-4-13-12(16)8-18-11-7-17-9(6-14)5-10(11)15/h5,7,14H,2-4,6,8H2,1H3,(H,13,16).
What are the key properties of N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 255.27 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 79021326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).