4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine

C14H27NO3S — CID 176620620

IUPAC4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCOCC1=C(C(C)(C)C)CCN(S(=O)(=O)C(C)C)C1
InChIInChI=1S/C14H27NO3S/c1-11(2)19(16,17)15-8-7-13(14(3,4)5)12(9-15)10-18-6/h11H,7-10H2,1-6H3
InChIKeyHUALJHCTACHLDD-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.42
Rot. Bonds4

About 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine

4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 176620620) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID176620620
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCOCC1=C(C(C)(C)C)CCN(S(=O)(=O)C(C)C)C1
InChIInChI=1S/C14H27NO3S/c1-11(2)19(16,17)15-8-7-13(14(3,4)5)12(9-15)10-18-6/h11H,7-10H2,1-6H3
InChIKeyHUALJHCTACHLDD-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
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 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine (CID 176620620) is 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine is COCC1=C(C(C)(C)C)CCN(S(=O)(=O)C(C)C)C1.
What is the InChIKey of 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is HUALJHCTACHLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-11(2)19(16,17)15-8-7-13(14(3,4)5)12(9-15)10-18-6/h11H,7-10H2,1-6H3.
What are the key properties of 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine?
4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 289.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 176620620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).