ethyl 3-methylsulfonyloxypiperidine-1-carboxylate

C9H17NO5S — CID 13431740

IUPACethyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO5S/c1-3-14-9(11)10-6-4-5-8(7-10)15-16(2,12)13/h8H,3-7H2,1-2H3
InChIKeyCIYSPARGAQJHGQ-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.58
Rot. Bonds3

About ethyl 3-methylsulfonyloxypiperidine-1-carboxylate

ethyl 3-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 13431740) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is ethyl 3-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID13431740
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Nameethyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO5S/c1-3-14-9(11)10-6-4-5-8(7-10)15-16(2,12)13/h8H,3-7H2,1-2H3
InChIKeyCIYSPARGAQJHGQ-UHFFFAOYSA-N
XLogP0.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-methylsulfonyloxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of ethyl 3-methylsulfonyloxypiperidine-1-carboxylate (CID 13431740) is ethyl 3-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 3-methylsulfonyloxypiperidine-1-carboxylate is CCOC(=O)N1CCCC(OS(C)(=O)=O)C1.
What is the InChIKey of ethyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is CIYSPARGAQJHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-3-14-9(11)10-6-4-5-8(7-10)15-16(2,12)13/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 3-methylsulfonyloxypiperidine-1-carboxylate?
ethyl 3-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 251.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 13431740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).