1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid

C9H15NO5S — CID 62658757

IUPAC1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H15NO5S/c1-16(14,15)6-8(11)10-4-2-7(3-5-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyQPLPWODNKZAMPV-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.65
Rot. Bonds3

About 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid

1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid (PubChem CID 62658757) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid
PubChem CID62658757
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H15NO5S/c1-16(14,15)6-8(11)10-4-2-7(3-5-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyQPLPWODNKZAMPV-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Ethanesulfonyl)piperidine-4-carboxylic acid
CID 4962812
1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
1-[(Tert-butoxy)carbonyl]-4-methanesulfonylpiperidine-4-carboxylic acid
CID 68767904
1-(2,2-Difluoro-2-sulfoacetyl)piperidine-4-carboxylic acid
CID 90329063
4-Methanesulfonyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 165922058
4-Methanesulfinyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 165923779
4-(Methanesulfonylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 167720232
1-(Isopropylsulfonyl)piperidine-4-carboxylic acid
CID 21334204
1-(2-Ethylsulfonylethyl)piperidine-4-carboxylic acid
CID 43808024
1-(2-Methoxy-2-oxoethyl)sulfonylpiperidine-4-carboxylic acid
CID 61358754
1-[4-(Hydroxymethyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 64018962

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid (CID 62658757) is 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid is CS(=O)(=O)CC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid?
The InChIKey is QPLPWODNKZAMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-16(14,15)6-8(11)10-4-2-7(3-5-10)9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid?
1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylacetyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 62658757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).