4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate

C10H17NO6S — CID 21470008

IUPAC4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OS(C)(=O)=O)CC1
InChIInChI=1S/C10H17NO6S/c1-3-16-9(12)8-4-6-11(7-5-8)10(13)17-18(2,14)15/h8H,3-7H2,1-2H3
InChIKeyJUJNKBGWYDXEBR-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.36
Rot. Bonds3

About 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate

4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate (PubChem CID 21470008) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate
PubChem CID21470008
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OS(C)(=O)=O)CC1
InChIInChI=1S/C10H17NO6S/c1-3-16-9(12)8-4-6-11(7-5-8)10(13)17-18(2,14)15/h8H,3-7H2,1-2H3
InChIKeyJUJNKBGWYDXEBR-UHFFFAOYSA-N
XLogP0.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.36
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

Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 2765838
Ethyl 1-{[1-(ethylsulfonyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3238413
Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
Isonipecotic acid, N-isobutoxycarbonyl-, ethyl ester
CID 21470003
Diethyl piperidine-1,4-dicarboxylate
CID 23084679
Isonipecotic acid, n-butoxycarbonyl-, ethyl ester
CID 68328252
Isonipecotic acid, n-butoxycarbonyl-, butyl ester
CID 68735722
Isonipecotic acid, N-ethoxycarbonyl-, butyl ester
CID 91728455

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate (CID 21470008) is 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OS(C)(=O)=O)CC1.
What is the InChIKey of 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate?
The InChIKey is JUJNKBGWYDXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S/c1-3-16-9(12)8-4-6-11(7-5-8)10(13)17-18(2,14)15/h8H,3-7H2,1-2H3.
What are the key properties of 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate?
4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate has a molecular weight of 279.31 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methylsulfonyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 21470008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).