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

C10H19NO4S — CID 63135913

IUPAC3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-8(2)16(14,15)11-6-4-5-10(3,7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyOZQFBNYWFYZRNU-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.91
Rot. Bonds3

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

3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid (PubChem CID 63135913) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
PubChem CID63135913
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-8(2)16(14,15)11-6-4-5-10(3,7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyOZQFBNYWFYZRNU-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(difluoromethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136084
3-ethyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63136014
1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 64987808
3-(2-methoxyethyl)-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
CID 86283115
1-(2-methoxyethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136135
1-amino-3-methylpiperidine-3-carboxylic acid
CID 151231433
3-methyl-1-propan-2-ylsulfinylpiperidine-3-carboxylic acid
CID 131182189
1-(1-cyclopentylethyl)-3-methylpiperidine-3-carboxylic acid
CID 65068812
3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63135547
3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 63247201
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
6-propan-2-ylsulfonyl-6-azaspiro[3.4]octane
CID 130815616

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid (CID 63135913) is 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid is CC(C)S(=O)(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is OZQFBNYWFYZRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(2)16(14,15)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-ylsulfonylpiperidine-3-carboxylic acid?
3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63135913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).