4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid

C12H21NO6S — CID 151769994

IUPAC4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)C(S(=O)(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-8(14)9-5-6-13(10(7-9)20(16,17)18)11(15)19-12(2,3)4/h9-10H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyRSJOEQBCCLFEME-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.44
Rot. Bonds2

About 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid

4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid (PubChem CID 151769994) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid.

Molecular Properties

Compound Name4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
PubChem CID151769994
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)C(S(=O)(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-8(14)9-5-6-13(10(7-9)20(16,17)18)11(15)19-12(2,3)4/h9-10H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyRSJOEQBCCLFEME-UHFFFAOYSA-N
XLogP1.44
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl 2-methylsulfonylpiperidine-1-carboxylate
CID 69044724
(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429067
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
(2S,4S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146148517
2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 83903170
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl (2R)-2-azidoazetidine-1-carboxylate
CID 154710183
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The IUPAC name of 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid (CID 151769994) is 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid.
What is the SMILES notation for 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The canonical SMILES for 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid is CC(=O)C1CCN(C(=O)OC(C)(C)C)C(S(=O)(=O)O)C1.
What is the InChIKey of 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The InChIKey is RSJOEQBCCLFEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-8(14)9-5-6-13(10(7-9)20(16,17)18)11(15)19-12(2,3)4/h9-10H,5-7H2,1-4H3,(H,16,17,18).
What are the key properties of 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid has a molecular weight of 307.37 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid is sourced from PubChem (CID 151769994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).