N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide

C9H12N2O5 — CID 54696516

IUPACN-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
SMILESNCCNC(=O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C9H12N2O5/c10-1-2-11-9(15)8-7(14)6(13)3-5(4-12)16-8/h3,12,14H,1-2,4,10H2,(H,11,15)
InChIKeyXRHNXSDCAQOCMF-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.47
Rot. Bonds4

About N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide

N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide (PubChem CID 54696516) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
PubChem CID54696516
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC NameN-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide
SMILESNCCNC(=O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C9H12N2O5/c10-1-2-11-9(15)8-7(14)6(13)3-5(4-12)16-8/h3,12,14H,1-2,4,10H2,(H,11,15)
InChIKeyXRHNXSDCAQOCMF-UHFFFAOYSA-N
XLogP-1.47
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]Acetamide
CID 21524751
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-[(4-Ethylpiperazin-1-ium-1-yl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
CID 29074839
N-(2-aminoethyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 54696509
N-(2-aminoethyl)-3-hydroxy-6-methyl-4-oxopyran-2-carboxamide
CID 54696511
6-(2-Aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-carboxylic acid
CID 54696515
3-hydroxy-6-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethylamino]ethyl]-4-oxopyran-2,6-dicarboxamide
CID 59283139
6-(2-Aminoethylcarbamoyl)-3-hydroxy-4-oxo-4h-pyran-2-carboxylic acid
CID 59585254
3-hydroxy-6-(hydroxymethyl)-4-oxo-N-propylpyran-2-carboxamide
CID 89078883
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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide (CID 54696516) is N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide is NCCNC(=O)c1oc(CO)cc(=O)c1O.
What is the InChIKey of N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide?
The InChIKey is XRHNXSDCAQOCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c10-1-2-11-9(15)8-7(14)6(13)3-5(4-12)16-8/h3,12,14H,1-2,4,10H2,(H,11,15).
What are the key properties of N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide?
N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide has a molecular weight of 228.20 g/mol, XLogP of -1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-carboxamide is sourced from PubChem (CID 54696516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).