tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate

C14H18N2O2 — CID 59750144

IUPACtert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate
SMILES[C-]#[N+]c1cc(C)cc(CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H18N2O2/c1-10-8-11(16-12(9-10)15-5)6-7-13(17)18-14(2,3)4/h8-9H,6-7H2,1-4H3
InChIKeyHIAAPSXQJKFDTM-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate

tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate (PubChem CID 59750144) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate
PubChem CID59750144
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate
SMILES[C-]#[N+]c1cc(C)cc(CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H18N2O2/c1-10-8-11(16-12(9-10)15-5)6-7-13(17)18-14(2,3)4/h8-9H,6-7H2,1-4H3
InChIKeyHIAAPSXQJKFDTM-UHFFFAOYSA-N
XLogP3.22
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate
CID 59377332
tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate
CID 68907838
ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate
CID 146644379
tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
CID 68849508
tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate
CID 121340361
tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
CID 160954971
tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate
CID 58559382
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate
CID 86623615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate (CID 59750144) is tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate is [C-]#[N+]c1cc(C)cc(CCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate?
The InChIKey is HIAAPSXQJKFDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-8-11(16-12(9-10)15-5)6-7-13(17)18-14(2,3)4/h8-9H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate?
tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate has a molecular weight of 246.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate is sourced from PubChem (CID 59750144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).