1-propan-2-ylsulfonylpiperidine-4-carboxylic acid

C9H17NO4S — CID 21334204

IUPAC1-propan-2-ylsulfonylpiperidine-4-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(2)15(13,14)10-5-3-8(4-6-10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyTZFZYMFROYVSHT-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds3

About 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid

1-propan-2-ylsulfonylpiperidine-4-carboxylic acid (PubChem CID 21334204) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfonylpiperidine-4-carboxylic acid
PubChem CID21334204
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-propan-2-ylsulfonylpiperidine-4-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(2)15(13,14)10-5-3-8(4-6-10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyTZFZYMFROYVSHT-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid (CID 21334204) is 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid is CC(C)S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid?
The InChIKey is TZFZYMFROYVSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(2)15(13,14)10-5-3-8(4-6-10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid?
1-propan-2-ylsulfonylpiperidine-4-carboxylic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 21334204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).