2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one

C9H13NO3 — CID 112712415

IUPAC2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one
SMILESCC(CN)Cc1occc(=O)c1O
InChIInChI=1S/C9H13NO3/c1-6(5-10)4-8-9(12)7(11)2-3-13-8/h2-3,6,12H,4-5,10H2,1H3
InChIKeyAMZLDIXRLGFOSO-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.48
Rot. Bonds3

About 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one

2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one (PubChem CID 112712415) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one
PubChem CID112712415
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one
SMILESCC(CN)Cc1occc(=O)c1O
InChIInChI=1S/C9H13NO3/c1-6(5-10)4-8-9(12)7(11)2-3-13-8/h2-3,6,12H,4-5,10H2,1H3
InChIKeyAMZLDIXRLGFOSO-UHFFFAOYSA-N
XLogP0.48
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one (CID 112712415) is 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one is CC(CN)Cc1occc(=O)c1O.
What is the InChIKey of 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one?
The InChIKey is AMZLDIXRLGFOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(5-10)4-8-9(12)7(11)2-3-13-8/h2-3,6,12H,4-5,10H2,1H3.
What are the key properties of 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one?
2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylpropyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 112712415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).