benzyl 3-methylsulfonyloxypiperidine-1-carboxylate

C14H19NO5S — CID 19691548

IUPACbenzyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCS(=O)(=O)OC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H19NO5S/c1-21(17,18)20-13-8-5-9-15(10-13)14(16)19-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyIHGXYMJXOOVUAG-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.76
Rot. Bonds4

About benzyl 3-methylsulfonyloxypiperidine-1-carboxylate

benzyl 3-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 19691548) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is benzyl 3-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID19691548
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Namebenzyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCS(=O)(=O)OC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H19NO5S/c1-21(17,18)20-13-8-5-9-15(10-13)14(16)19-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyIHGXYMJXOOVUAG-UHFFFAOYSA-N
XLogP1.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of benzyl 3-methylsulfonyloxypiperidine-1-carboxylate (CID 19691548) is benzyl 3-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-methylsulfonyloxypiperidine-1-carboxylate is CS(=O)(=O)OC1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is IHGXYMJXOOVUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-21(17,18)20-13-8-5-9-15(10-13)14(16)19-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3.
What are the key properties of benzyl 3-methylsulfonyloxypiperidine-1-carboxylate?
benzyl 3-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 313.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 19691548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).