ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate

C10H19NO7S2 — CID 87832607

IUPACethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CCC1OS(C)(=O)=O
InChIInChI=1S/C10H19NO7S2/c1-4-17-10(12)8-7-11(19(2,13)14)6-5-9(8)18-20(3,15)16/h8-9H,4-7H2,1-3H3
InChIKeyOARUVSXMJRCWEA-UHFFFAOYSA-N
MW329.40 g/mol
LogP-0.82
Rot. Bonds5

About ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate

ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate (PubChem CID 87832607) has the molecular formula C10H19NO7S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
PubChem CID87832607
Molecular FormulaC10H19NO7S2
Molecular Weight329.40 g/mol
Exact Mass329.06
IUPAC Nameethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CCC1OS(C)(=O)=O
InChIInChI=1S/C10H19NO7S2/c1-4-17-10(12)8-7-11(19(2,13)14)6-5-9(8)18-20(3,15)16/h8-9H,4-7H2,1-3H3
InChIKeyOARUVSXMJRCWEA-UHFFFAOYSA-N
XLogP-0.82
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate
CID 86743065
ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride
CID 86743064
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
2-[(2R,3S)-1-ethoxycarbonyl-3-methylsulfonyloxypyrrolidin-2-yl]acetic acid
CID 134872683
2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate
CID 58429045
ethyl 4-acetyloxy-1-propanoylpiperidine-3-carboxylate
CID 57172970
ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate
CID 90979219
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
ethyl 1-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]piperidine-3-carboxylate
CID 47765772
2-(1-methylsulfonylpyrrolidin-3-yl)acetohydrazide
CID 84686765

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate?
The IUPAC name of ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate (CID 87832607) is ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate is CCOC(=O)C1CN(S(C)(=O)=O)CCC1OS(C)(=O)=O.
What is the InChIKey of ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate?
The InChIKey is OARUVSXMJRCWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO7S2/c1-4-17-10(12)8-7-11(19(2,13)14)6-5-9(8)18-20(3,15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate?
ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate is sourced from PubChem (CID 87832607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).