1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid

C13H21NO5S — CID 114427094

IUPAC1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)C2CCS(=O)(=O)C2)C(C(=O)O)C1
InChIInChI=1S/C13H21NO5S/c1-2-9-3-5-14(11(7-9)13(16)17)12(15)10-4-6-20(18,19)8-10/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyCEVKSUXXBMROPG-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.52
Rot. Bonds3

About 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid

1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114427094) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114427094
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)C2CCS(=O)(=O)C2)C(C(=O)O)C1
InChIInChI=1S/C13H21NO5S/c1-2-9-3-5-14(11(7-9)13(16)17)12(15)10-4-6-20(18,19)8-10/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyCEVKSUXXBMROPG-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636
1-butanoyl-4-ethylpiperidine-2-carboxylic acid
CID 114426953
1-(2,2-dimethylcyclopentanecarbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 107175943
1-(cyclopropylcarbamoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427375
(4R)-3-(1,1-dioxothiolane-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143598
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 103440929
4-ethyl-1-[(Z)-2-methylpent-2-enoyl]piperidine-2-carboxylic acid
CID 114427226
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
1-(2-ethoxyacetyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426976
4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 114427038
1-(2,4-dimethylpiperidine-1-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114430350
methyl 1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410317

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid (CID 114427094) is 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(C(=O)C2CCS(=O)(=O)C2)C(C(=O)O)C1.
What is the InChIKey of 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is CEVKSUXXBMROPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-2-9-3-5-14(11(7-9)13(16)17)12(15)10-4-6-20(18,19)8-10/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid?
1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114427094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).