deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid

C13H29NO4S — CID 90708596

IUPACdeuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid
SMILESCC.CCS(=O)(=O)CCN1CCC(C(=O)O)CC1.[2H]C
InChIInChI=1S/C10H19NO4S.C2H6.CH4/c1-2-16(14,15)8-7-11-5-3-9(4-6-11)10(12)13;1-2;/h9H,2-8H2,1H3,(H,12,13);1-2H3;1H4/i;;1D
InChIKeyKFQDECBRJUCSEG-PRQZKWGPSA-N
MW296.45 g/mol
LogP1.88
Rot. Bonds5

About deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid

deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid (PubChem CID 90708596) has the molecular formula C13H29NO4S and a molecular weight of 296.45 g/mol. Its IUPAC name is deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Namedeuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid
PubChem CID90708596
Molecular FormulaC13H29NO4S
Molecular Weight296.45 g/mol
Exact Mass296.19
IUPAC Namedeuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid
SMILESCC.CCS(=O)(=O)CCN1CCC(C(=O)O)CC1.[2H]C
InChIInChI=1S/C10H19NO4S.C2H6.CH4/c1-2-16(14,15)8-7-11-5-3-9(4-6-11)10(12)13;1-2;/h9H,2-8H2,1H3,(H,12,13);1-2H3;1H4/i;;1D
InChIKeyKFQDECBRJUCSEG-PRQZKWGPSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid?
The IUPAC name of deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid (CID 90708596) is deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid is CC.CCS(=O)(=O)CCN1CCC(C(=O)O)CC1.[2H]C.
What is the InChIKey of deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid?
The InChIKey is KFQDECBRJUCSEG-PRQZKWGPSA-N. The full InChI is InChI=1S/C10H19NO4S.C2H6.CH4/c1-2-16(14,15)8-7-11-5-3-9(4-6-11)10(12)13;1-2;/h9H,2-8H2,1H3,(H,12,13);1-2H3;1H4/i;;1D.
What are the key properties of deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid?
deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid has a molecular weight of 296.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 90708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).