2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid

C9H17NO4S — CID 54074495

IUPAC2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid
SMILESCC1CCN(S(C)(=O)=O)C(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7-3-4-10(15(2,13)14)8(5-7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyMISSLTCKCVKDIR-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds3

About 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid

2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid (PubChem CID 54074495) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid
PubChem CID54074495
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid
SMILESCC1CCN(S(C)(=O)=O)C(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7-3-4-10(15(2,13)14)8(5-7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyMISSLTCKCVKDIR-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-Dimethylpiperidin-2-yl)acetic acid
CID 58841386
Methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate
CID 59786127
3-(1-Methanesulfonyl-piperidin-4-yl)-propionic acid
CID 62216971
5-(Cyclohexylmethyl)-1-methylsulfonylpiperidine-3-carboxylic acid
CID 66844622
1-Methylsulfonyl-5-propan-2-ylpiperidine-2-carboxylic acid
CID 68071479
4-(1-Octylsulfonylpiperidin-4-yl)butanoic acid
CID 68947730
2-(trans-4-(N-methylmethylsulfonamido)cyclohexyl)acetic acid
CID 84168237
2-Ethyl-1-methylsulfonylpiperidine-4-carboxylic acid
CID 135152326
2-Cyano-2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid
CID 141931590
2-[6-(Dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid
CID 174449899
2-(1-Butylsulfonylpiperidin-2-yl)acetic acid
CID 54899860
2-(4-Methylsulfonylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 55146522

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid (CID 54074495) is 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid is CC1CCN(S(C)(=O)=O)C(CC(=O)O)C1.
What is the InChIKey of 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid?
The InChIKey is MISSLTCKCVKDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7-3-4-10(15(2,13)14)8(5-7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid?
2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-methylsulfonylpiperidin-2-yl)acetic acid is sourced from PubChem (CID 54074495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).