2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one

C10H15NO3 — CID 112713057

IUPAC2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one
SMILESCC(C)C(CN)c1occc(=O)c1O
InChIInChI=1S/C10H15NO3/c1-6(2)7(5-11)10-9(13)8(12)3-4-14-10/h3-4,6-7,13H,5,11H2,1-2H3
InChIKeyITBYACAROCKCDH-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.04
Rot. Bonds3

About 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one

2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one (PubChem CID 112713057) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one
PubChem CID112713057
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one
SMILESCC(C)C(CN)c1occc(=O)c1O
InChIInChI=1S/C10H15NO3/c1-6(2)7(5-11)10-9(13)8(12)3-4-14-10/h3-4,6-7,13H,5,11H2,1-2H3
InChIKeyITBYACAROCKCDH-UHFFFAOYSA-N
XLogP1.04
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one?
The IUPAC name of 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one (CID 112713057) is 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one is CC(C)C(CN)c1occc(=O)c1O.
What is the InChIKey of 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one?
The InChIKey is ITBYACAROCKCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(2)7(5-11)10-9(13)8(12)3-4-14-10/h3-4,6-7,13H,5,11H2,1-2H3.
What are the key properties of 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one?
2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one has a molecular weight of 197.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylbutan-2-yl)-3-hydroxypyran-4-one is sourced from PubChem (CID 112713057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).