tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate

C13H20N2O3 — CID 66696853

IUPACtert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)n1cccc(N)c1=O
InChIInChI=1S/C13H20N2O3/c1-5-10(12(17)18-13(2,3)4)15-8-6-7-9(14)11(15)16/h6-8,10H,5,14H2,1-4H3
InChIKeyVTDPESCVLKSPCD-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate

tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate (PubChem CID 66696853) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate
PubChem CID66696853
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)n1cccc(N)c1=O
InChIInChI=1S/C13H20N2O3/c1-5-10(12(17)18-13(2,3)4)15-8-6-7-9(14)11(15)16/h6-8,10H,5,14H2,1-4H3
InChIKeyVTDPESCVLKSPCD-UHFFFAOYSA-N
XLogP1.72
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate?
The IUPAC name of tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate (CID 66696853) is tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate.
What is the SMILES notation for tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate?
The canonical SMILES for tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate is CCC(C(=O)OC(C)(C)C)n1cccc(N)c1=O.
What is the InChIKey of tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate?
The InChIKey is VTDPESCVLKSPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-10(12(17)18-13(2,3)4)15-8-6-7-9(14)11(15)16/h6-8,10H,5,14H2,1-4H3.
What are the key properties of tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate?
tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate has a molecular weight of 252.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-2-oxo-1-pyridinyl)butanoate is sourced from PubChem (CID 66696853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).