1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate

C14H25NO6S — CID 87223860

IUPAC1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
SMILESCCC1(C(=O)OS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO6S/c1-6-14(11(16)21-22(5,18)19)7-9-15(10-8-14)12(17)20-13(2,3)4/h6-10H2,1-5H3
InChIKeyCNZWGCKOESINED-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.92
Rot. Bonds3

About 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate (PubChem CID 87223860) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
PubChem CID87223860
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
SMILESCCC1(C(=O)OS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO6S/c1-6-14(11(16)21-22(5,18)19)7-9-15(10-8-14)12(17)20-13(2,3)4/h6-10H2,1-5H3
InChIKeyCNZWGCKOESINED-UHFFFAOYSA-N
XLogP1.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
CID 165439576
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69264341
tert-butyl 4-carbamoyl-4-propylpiperidine-1-carboxylate
CID 146844151
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate
CID 155385231
4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 139270550
tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 156653276
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate (CID 87223860) is 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate is CCC1(C(=O)OS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate?
The InChIKey is CNZWGCKOESINED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6S/c1-6-14(11(16)21-22(5,18)19)7-9-15(10-8-14)12(17)20-13(2,3)4/h6-10H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate has a molecular weight of 335.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 87223860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).