4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid

C15H21NO4S — CID 114427648

IUPAC4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2ccc(S(C)(=O)=O)cc2)C(C(=O)O)C1
InChIInChI=1S/C15H21NO4S/c1-3-11-8-9-16(14(10-11)15(17)18)12-4-6-13(7-5-12)21(2,19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyGHDQNPIZMJIPEV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.17
Rot. Bonds4

About 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid

4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid (PubChem CID 114427648) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
PubChem CID114427648
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
SMILESCCC1CCN(c2ccc(S(C)(=O)=O)cc2)C(C(=O)O)C1
InChIInChI=1S/C15H21NO4S/c1-3-11-8-9-16(14(10-11)15(17)18)12-4-6-13(7-5-12)21(2,19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyGHDQNPIZMJIPEV-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid
CID 43453291
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504
4-ethyl-1-(2-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 114427524
4-ethyl-1-(2-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114427599
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate
CID 115538364
1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742703

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid (CID 114427648) is 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid is CCC1CCN(c2ccc(S(C)(=O)=O)cc2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
The InChIKey is GHDQNPIZMJIPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-11-8-9-16(14(10-11)15(17)18)12-4-6-13(7-5-12)21(2,19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114427648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).