1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid

C11H19NO4S — CID 122104288

IUPAC1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESC=CCCS(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C11H19NO4S/c1-3-4-7-17(15,16)12-8-10(11(13)14)6-5-9(12)2/h3,9-10H,1,4-8H2,2H3,(H,13,14)
InChIKeyMVVLOAQPFABAKZ-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.08
Rot. Bonds5

About 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid

1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104288) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122104288
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESC=CCCS(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C11H19NO4S/c1-3-4-7-17(15,16)12-8-10(11(13)14)6-5-9(12)2/h3,9-10H,1,4-8H2,2H3,(H,13,14)
InChIKeyMVVLOAQPFABAKZ-UHFFFAOYSA-N
XLogP1.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoropropylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104299
1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083362
1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104291
6-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122083544
6-methyl-1-(2-methyloxolan-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 122104491
1-(3-aminopropylsulfonyl)-6-methylpiperidine-3-carboxamide
CID 54988855
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208
1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104201
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104498
1-but-3-enylsulfonyl-4-methylpyrrolidin-3-amine
CID 120585589
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
1-(cyanomethylsulfonyl)-6-methylpiperidine-3-carboxamide
CID 55207510

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122104288) is 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid is C=CCCS(=O)(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is MVVLOAQPFABAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-4-7-17(15,16)12-8-10(11(13)14)6-5-9(12)2/h3,9-10H,1,4-8H2,2H3,(H,13,14).
What are the key properties of 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid?
1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).