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

C16H21NO3S — CID 63125322

IUPAC4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccccc2SC)CC1
InChIInChI=1S/C16H21NO3S/c1-3-16(15(19)20)8-10-17(11-9-16)14(18)12-6-4-5-7-13(12)21-2/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyYPICZXSARQPMII-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.13
Rot. Bonds4

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

4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid (PubChem CID 63125322) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid
PubChem CID63125322
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccccc2SC)CC1
InChIInChI=1S/C16H21NO3S/c1-3-16(15(19)20)8-10-17(11-9-16)14(18)12-6-4-5-7-13(12)21-2/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyYPICZXSARQPMII-UHFFFAOYSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid (CID 63125322) is 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ccccc2SC)CC1.
What is the InChIKey of 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid?
The InChIKey is YPICZXSARQPMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-16(15(19)20)8-10-17(11-9-16)14(18)12-6-4-5-7-13(12)21-2/h4-7H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid?
4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63125322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).