4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid

C13H20N2O5S — CID 114427464

IUPAC4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)Cc2cc(C)on2)C(C(=O)O)C1
InChIInChI=1S/C13H20N2O5S/c1-3-10-4-5-15(12(7-10)13(16)17)21(18,19)8-11-6-9(2)20-14-11/h6,10,12H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyVLMDVAQZYPUTOI-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.39
Rot. Bonds5

About 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid

4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 114427464) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
PubChem CID114427464
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)Cc2cc(C)on2)C(C(=O)O)C1
InChIInChI=1S/C13H20N2O5S/c1-3-10-4-5-15(12(7-10)13(16)17)21(18,19)8-11-6-9(2)20-14-11/h6,10,12H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyVLMDVAQZYPUTOI-UHFFFAOYSA-N
XLogP1.39
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
CID 114422160
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
4-ethyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]piperidine-2-carboxylic acid
CID 114427323
N-[[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-4-yl]methyl]ethanamine
CID 80552473
[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]pyrrolidin-3-yl]methanol
CID 62371531
[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-2-yl]methanamine
CID 103441474
4-ethyl-1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 114430623
1-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]pyrrolidin-2-yl]propan-2-ol
CID 79546818
1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427433
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-2-carboxylic acid
CID 114426836
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-4-carboxylic acid
CID 63123907
2-[4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperazin-1-yl]ethanol
CID 43501424

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid (CID 114427464) is 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid is CCC1CCN(S(=O)(=O)Cc2cc(C)on2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is VLMDVAQZYPUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-10-4-5-15(12(7-10)13(16)17)21(18,19)8-11-6-9(2)20-14-11/h6,10,12H,3-5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114427464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).