3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate

C15H26NO7S- — CID 170533032

IUPAC3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate
SMILESCCC(C)(C)OC(=O)N1CCC(C(=O)OCCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C15H27NO7S/c1-4-15(2,3)23-14(18)16-8-6-12(7-9-16)13(17)22-10-5-11-24(19,20)21/h12H,4-11H2,1-3H3,(H,19,20,21)/p-1
InChIKeyAEUKFMGLIZMIQA-UHFFFAOYSA-M
MW364.44 g/mol
LogP1.50
Rot. Bonds7

About 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate

3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate (PubChem CID 170533032) has the molecular formula C15H26NO7S- and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate
PubChem CID170533032
Molecular FormulaC15H26NO7S-
Molecular Weight364.44 g/mol
Exact Mass364.14
IUPAC Name3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate
SMILESCCC(C)(C)OC(=O)N1CCC(C(=O)OCCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C15H27NO7S/c1-4-15(2,3)23-14(18)16-8-6-12(7-9-16)13(17)22-10-5-11-24(19,20)21/h12H,4-11H2,1-3H3,(H,19,20,21)/p-1
InChIKeyAEUKFMGLIZMIQA-UHFFFAOYSA-M
XLogP1.50
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
2-methylbutan-2-yl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate
CID 89451370
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
CID 155769975
CID 155769975
2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
1-(5-amino-2-methylpentan-2-yl)oxycarbonylpiperidine-4-carboxylic acid
CID 70832750
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
4-O-hexyl 1-O-prop-2-enyl piperidine-1,4-dicarboxylate
CID 91734422
1-O-prop-2-enyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742586
2-methylbutan-2-yl 4-(2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 135170247
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate (CID 170533032) is 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate is CCC(C)(C)OC(=O)N1CCC(C(=O)OCCCS(=O)(=O)[O-])CC1.
What is the InChIKey of 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate?
The InChIKey is AEUKFMGLIZMIQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27NO7S/c1-4-15(2,3)23-14(18)16-8-6-12(7-9-16)13(17)22-10-5-11-24(19,20)21/h12H,4-11H2,1-3H3,(H,19,20,21)/p-1.
What are the key properties of 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate?
3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate has a molecular weight of 364.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 170533032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).