ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate

C14H25NO3S — CID 102282046

IUPACethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)CN1S(=O)C(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-7-18-13(16)12-8-10(2)11(3)9-15(12)19(17)14(4,5)6/h12H,7-9H2,1-6H3/t12-,19?/m0/s1
InChIKeyCOTACUQKULBMAV-HSLMYDHPSA-N
MW287.43 g/mol
LogP2.42
Rot. Bonds3

About ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 102282046) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID102282046
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Nameethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)CN1S(=O)C(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-7-18-13(16)12-8-10(2)11(3)9-15(12)19(17)14(4,5)6/h12H,7-9H2,1-6H3/t12-,19?/m0/s1
InChIKeyCOTACUQKULBMAV-HSLMYDHPSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 102282046) is ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)[C@@H]1CC(C)=C(C)CN1S(=O)C(C)(C)C.
What is the InChIKey of ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is COTACUQKULBMAV-HSLMYDHPSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-7-18-13(16)12-8-10(2)11(3)9-15(12)19(17)14(4,5)6/h12H,7-9H2,1-6H3/t12-,19?/m0/s1.
What are the key properties of ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 287.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 102282046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).