1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid

C12H21NO6S — CID 106727684

IUPAC1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid
SMILESCC(C)S(=O)(=O)CCN1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-8(2)20(18,19)6-5-13-4-3-9(11(14)15)10(7-13)12(16)17/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOTTUYEMJOHQWPX-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.08
Rot. Bonds6

About 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid

1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid (PubChem CID 106727684) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid
PubChem CID106727684
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid
SMILESCC(C)S(=O)(=O)CCN1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-8(2)20(18,19)6-5-13-4-3-9(11(14)15)10(7-13)12(16)17/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOTTUYEMJOHQWPX-UHFFFAOYSA-N
XLogP-0.08
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid (CID 106727684) is 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid is CC(C)S(=O)(=O)CCN1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is OTTUYEMJOHQWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-8(2)20(18,19)6-5-13-4-3-9(11(14)15)10(7-13)12(16)17/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid?
1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 307.37 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 106727684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).