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

C12H18N2O5S — CID 114422160

IUPAC4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)N2CCC(C)CC2C(=O)O)no1
InChIInChI=1S/C12H18N2O5S/c1-8-3-4-14(11(5-8)12(15)16)20(17,18)7-10-6-9(2)19-13-10/h6,8,11H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyDAUJTSYTYKHSDW-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.00
Rot. Bonds4

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

4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 114422160) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
PubChem CID114422160
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)N2CCC(C)CC2C(=O)O)no1
InChIInChI=1S/C12H18N2O5S/c1-8-3-4-14(11(5-8)12(15)16)20(17,18)7-10-6-9(2)19-13-10/h6,8,11H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyDAUJTSYTYKHSDW-UHFFFAOYSA-N
XLogP1.00
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
CID 114427464
[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-2-yl]methanamine
CID 103441474
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-2-carboxylic acid
CID 114426836
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422077
4-methyl-1-propylsulfonylpiperidine-2-carboxylic acid
CID 114422080
1-(2,2-dimethylpropylsulfonyl)-4-methylpiperidine-2-carboxylic acid
CID 114422164
1-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]pyrrolidin-2-yl]propan-2-ol
CID 79546818
1-cyclopropylsulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422142
[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]piperidine-4-carboxylic acid
CID 63123907
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]propan-1-one
CID 94828313
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-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid (CID 114422160) is 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid is Cc1cc(CS(=O)(=O)N2CCC(C)CC2C(=O)O)no1.
What is the InChIKey of 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is DAUJTSYTYKHSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-3-4-14(11(5-8)12(15)16)20(17,18)7-10-6-9(2)19-13-10/h6,8,11H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid?
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114422160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).