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

C12H17NO5 — CID 79021376

IUPACN-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
SMILESCCC(C)NC(=O)COc1coc(CO)cc1=O
InChIInChI=1S/C12H17NO5/c1-3-8(2)13-12(16)7-18-11-6-17-9(5-14)4-10(11)15/h4,6,8,14H,3,5,7H2,1-2H3,(H,13,16)
InChIKeyNAKMZQRZCKANJH-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.43
Rot. Bonds6

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

N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide (PubChem CID 79021376) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
PubChem CID79021376
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC NameN-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
SMILESCCC(C)NC(=O)COc1coc(CO)cc1=O
InChIInChI=1S/C12H17NO5/c1-3-8(2)13-12(16)7-18-11-6-17-9(5-14)4-10(11)15/h4,6,8,14H,3,5,7H2,1-2H3,(H,13,16)
InChIKeyNAKMZQRZCKANJH-UHFFFAOYSA-N
XLogP0.43
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

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
3-[2-Hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one
CID 139633085
(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid
CID 174005749
5-Hydroxy-2-[1-hydroxy-2-(propan-2-ylamino)ethyl]pyran-4-one
CID 12311468
N-cyclohexyl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide
CID 79021111
2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxy-N-methylacetamide
CID 79021216

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide (CID 79021376) is N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide is CCC(C)NC(=O)COc1coc(CO)cc1=O.
What is the InChIKey of N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is NAKMZQRZCKANJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-8(2)13-12(16)7-18-11-6-17-9(5-14)4-10(11)15/h4,6,8,14H,3,5,7H2,1-2H3,(H,13,16).
What are the key properties of N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide?
N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 255.27 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 79021376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).