tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate

C13H19NO3 — CID 14171875

IUPACtert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate
SMILESCC1=C(C=O)C(C)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-9-6-7-14(10(2)11(9)8-15)12(16)17-13(3,4)5/h6-9H,1-5H3
InChIKeyIMYVFACGYNGVTI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate

tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate (PubChem CID 14171875) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate
PubChem CID14171875
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate
SMILESCC1=C(C=O)C(C)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-9-6-7-14(10(2)11(9)8-15)12(16)17-13(3,4)5/h6-9H,1-5H3
InChIKeyIMYVFACGYNGVTI-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(diethylcarbamoyloxy)-2,4-dimethyl-4H-pyridine-1-carboxylate
CID 14171870
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CID 133054170
tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate
CID 70185050
tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate
CID 59592653
tert-butyl 2,7-diformylcarbazole-9-carboxylate
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tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate
CID 139957958
tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate
CID 145190885
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 4-(2-hydroxyethyl)-2-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 123711115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate (CID 14171875) is tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate is CC1=C(C=O)C(C)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate?
The InChIKey is IMYVFACGYNGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-6-7-14(10(2)11(9)8-15)12(16)17-13(3,4)5/h6-9H,1-5H3.
What are the key properties of tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate?
tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 14171875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).