tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate

C13H18N2O3 — CID 140858821

IUPACtert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate
SMILESCn1cccc(/C=N/CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-11(16)9-14-8-10-6-5-7-15(4)12(10)17/h5-8H,9H2,1-4H3/b14-8+
InChIKeyXKCIPOPUBKAYCC-RIYZIHGNSA-N
MW250.30 g/mol
LogP1.15
Rot. Bonds3

About tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate

tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate (PubChem CID 140858821) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate
PubChem CID140858821
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate
SMILESCn1cccc(/C=N/CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-11(16)9-14-8-10-6-5-7-15(4)12(10)17/h5-8H,9H2,1-4H3/b14-8+
InChIKeyXKCIPOPUBKAYCC-RIYZIHGNSA-N
XLogP1.15
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate?
The IUPAC name of tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate (CID 140858821) is tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate?
The canonical SMILES for tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate is Cn1cccc(/C=N/CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate?
The InChIKey is XKCIPOPUBKAYCC-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-11(16)9-14-8-10-6-5-7-15(4)12(10)17/h5-8H,9H2,1-4H3/b14-8+.
What are the key properties of tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate?
tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate has a molecular weight of 250.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-methyl-2-oxo-3-pyridinyl)methylideneamino]acetate is sourced from PubChem (CID 140858821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).