carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid

C10H22CeNO5S — CID 166041982

IUPACcarbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC1CCCN(C(=O)O)C1.[CH3-].[CH3-].[CH3-].[Ce+3]
InChIInChI=1S/C7H13NO5S.3CH3.Ce/c1-14(11,12)13-6-3-2-4-8(5-6)7(9)10;;;;/h6H,2-5H2,1H3,(H,9,10);3*1H3;/q;3*-1;+3
InChIKeyAQMXBUOSSMSFEC-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.46
Rot. Bonds2

About carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid

carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 166041982) has the molecular formula C10H22CeNO5S and a molecular weight of 408.47 g/mol. Its IUPAC name is carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Namecarbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID166041982
Molecular FormulaC10H22CeNO5S
Molecular Weight408.47 g/mol
Exact Mass408.03
IUPAC Namecarbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC1CCCN(C(=O)O)C1.[CH3-].[CH3-].[CH3-].[Ce+3]
InChIInChI=1S/C7H13NO5S.3CH3.Ce/c1-14(11,12)13-6-3-2-4-8(5-6)7(9)10;;;;/h6H,2-5H2,1H3,(H,9,10);3*1H3;/q;3*-1;+3
InChIKeyAQMXBUOSSMSFEC-UHFFFAOYSA-N
XLogP1.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid (CID 166041982) is carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid is CS(=O)(=O)OC1CCCN(C(=O)O)C1.[CH3-].[CH3-].[CH3-].[Ce+3].
What is the InChIKey of carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is AQMXBUOSSMSFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S.3CH3.Ce/c1-14(11,12)13-6-3-2-4-8(5-6)7(9)10;;;;/h6H,2-5H2,1H3,(H,9,10);3*1H3;/q;3*-1;+3.
What are the key properties of carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid?
carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 408.47 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cerium(3+);3-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 166041982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).