1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid

C15H21NO5S — CID 122104208

IUPAC1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(CS(=O)(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C15H21NO5S/c1-11-6-7-13(15(17)18)9-16(11)22(19,20)10-12-4-3-5-14(8-12)21-2/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyXUVFJXFLIFUUSU-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.71
Rot. Bonds5

About 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid

1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104208) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122104208
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(CS(=O)(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C15H21NO5S/c1-11-6-7-13(15(17)18)9-16(11)22(19,20)10-12-4-3-5-14(8-12)21-2/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyXUVFJXFLIFUUSU-UHFFFAOYSA-N
XLogP1.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104201
(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425319
5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 166267316
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072249
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
1-(3-fluoropropylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104299

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid (CID 122104208) is 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid is COc1cccc(CS(=O)(=O)N2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is XUVFJXFLIFUUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11-6-7-13(15(17)18)9-16(11)22(19,20)10-12-4-3-5-14(8-12)21-2/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).