2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid

C12H21NO4S — CID 114459831

IUPAC2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO4S/c1-9(11(14)15)18(16,17)13-7-5-10(6-8-13)12(2,3)4/h5,9H,6-8H2,1-4H3,(H,14,15)
InChIKeyRDGIYEHXMSOYFW-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.47
Rot. Bonds3

About 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid

2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid (PubChem CID 114459831) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
PubChem CID114459831
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO4S/c1-9(11(14)15)18(16,17)13-7-5-10(6-8-13)12(2,3)4/h5,9H,6-8H2,1-4H3,(H,14,15)
InChIKeyRDGIYEHXMSOYFW-UHFFFAOYSA-N
XLogP1.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 114459835
(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 104929060
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
4-tert-butyl-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774578
4-tert-butyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774734
2-(azocan-1-ylsulfonyl)propanoic acid
CID 61454612
2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
CID 131114926
(2R)-2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-1-one
CID 104928967
[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114460972
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine
CID 114461001
1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine
CID 114460472

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
The IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid (CID 114459831) is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
The canonical SMILES for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
The InChIKey is RDGIYEHXMSOYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9(11(14)15)18(16,17)13-7-5-10(6-8-13)12(2,3)4/h5,9H,6-8H2,1-4H3,(H,14,15).
What are the key properties of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid?
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 114459831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).