3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid

C10H19NO3S — CID 131182189

IUPAC3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid
SMILESCC(C)S(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C10H19NO3S/c1-8(2)15(14)11-6-4-5-10(3,7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyACKNGOWOYBXSIM-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.25
Rot. Bonds3

About 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid

3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid (PubChem CID 131182189) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid
PubChem CID131182189
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid
SMILESCC(C)S(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C10H19NO3S/c1-8(2)15(14)11-6-4-5-10(3,7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyACKNGOWOYBXSIM-UHFFFAOYSA-N
XLogP1.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid (CID 131182189) is 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid is CC(C)S(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid?
The InChIKey is ACKNGOWOYBXSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(2)15(14)11-6-4-5-10(3,7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid?
3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid has a molecular weight of 233.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid is sourced from PubChem (CID 131182189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).