1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid

C13H23NO6S — CID 106831643

IUPAC1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCCOC(=O)CCS(=O)(=O)N1CCCC(C)(C)C1C(=O)O
InChIInChI=1S/C13H23NO6S/c1-4-20-10(15)6-9-21(18,19)14-8-5-7-13(2,3)11(14)12(16)17/h11H,4-9H2,1-3H3,(H,16,17)
InChIKeyAKMCYUDSYCPPFO-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.84
Rot. Bonds6

About 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid

1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid (PubChem CID 106831643) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid
PubChem CID106831643
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCCOC(=O)CCS(=O)(=O)N1CCCC(C)(C)C1C(=O)O
InChIInChI=1S/C13H23NO6S/c1-4-20-10(15)6-9-21(18,19)14-8-5-7-13(2,3)11(14)12(16)17/h11H,4-9H2,1-3H3,(H,16,17)
InChIKeyAKMCYUDSYCPPFO-UHFFFAOYSA-N
XLogP0.84
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070056
2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
CID 61459168
(2S)-1-(3-ethoxy-3-oxopropyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61459284
ethyl 3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylpropanoate
CID 115304847
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
1-(5-aminopentanoyl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 114085633
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
ethyl 3-(4-amino-3-ethylpiperidin-1-yl)sulfonylpropanoate
CID 81456891
ethyl 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylpropanoate
CID 114779075
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid
CID 106831590
3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 106831621
ethyl 3-cyclopentylsulfonylpropanoate
CID 61236159

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid (CID 106831643) is 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid is CCOC(=O)CCS(=O)(=O)N1CCCC(C)(C)C1C(=O)O.
What is the InChIKey of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid?
The InChIKey is AKMCYUDSYCPPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-4-20-10(15)6-9-21(18,19)14-8-5-7-13(2,3)11(14)12(16)17/h11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid?
1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-3-oxopropyl)sulfonyl-3,3-dimethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 106831643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).