1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C15H18FNO6S — CID 122106041

IUPAC1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1F
InChIInChI=1S/C15H18FNO6S/c1-9-5-10(14(18)19)8-17(7-9)24(21,22)11-3-4-12(13(16)6-11)15(20)23-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,19)
InChIKeyNDXJOPCDJJSGPF-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.34
Rot. Bonds4

About 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106041) has the molecular formula C15H18FNO6S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106041
Molecular FormulaC15H18FNO6S
Molecular Weight359.38 g/mol
Exact Mass359.08
IUPAC Name1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1F
InChIInChI=1S/C15H18FNO6S/c1-9-5-10(14(18)19)8-17(7-9)24(21,22)11-3-4-12(13(16)6-11)15(20)23-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,19)
InChIKeyNDXJOPCDJJSGPF-UHFFFAOYSA-N
XLogP1.34
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105767
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105655
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(3-methoxy-4-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 120681723
5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122106185

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106041) is 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is COC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NDXJOPCDJJSGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO6S/c1-9-5-10(14(18)19)8-17(7-9)24(21,22)11-3-4-12(13(16)6-11)15(20)23-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).