2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid

C12H18N2O5S — CID 62689232

IUPAC2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid
SMILESCc1cc(CS(=O)(=O)N2CCCC(CC(=O)O)C2)no1
InChIInChI=1S/C12H18N2O5S/c1-9-5-11(13-19-9)8-20(17,18)14-4-2-3-10(7-14)6-12(15)16/h5,10H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyXHJLPRTYXDAESR-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.00
Rot. Bonds5

About 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid

2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid (PubChem CID 62689232) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid
PubChem CID62689232
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid
SMILESCc1cc(CS(=O)(=O)N2CCCC(CC(=O)O)C2)no1
InChIInChI=1S/C12H18N2O5S/c1-9-5-11(13-19-9)8-20(17,18)14-4-2-3-10(7-14)6-12(15)16/h5,10H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyXHJLPRTYXDAESR-UHFFFAOYSA-N
XLogP1.00
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid (CID 62689232) is 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid is Cc1cc(CS(=O)(=O)N2CCCC(CC(=O)O)C2)no1.
What is the InChIKey of 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid?
The InChIKey is XHJLPRTYXDAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9-5-11(13-19-9)8-20(17,18)14-4-2-3-10(7-14)6-12(15)16/h5,10H,2-4,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid?
2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid has a molecular weight of 302.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62689232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).