1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid

C11H17NO5S — CID 29498039

IUPAC1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCOC(=O)CSCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO5S/c1-17-10(14)7-18-6-9(13)12-4-2-8(3-5-12)11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyPKXIQMRLTNNYCU-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.22
Rot. Bonds5

About 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 29498039) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID29498039
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCOC(=O)CSCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO5S/c1-17-10(14)7-18-6-9(13)12-4-2-8(3-5-12)11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyPKXIQMRLTNNYCU-UHFFFAOYSA-N
XLogP0.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 29498039) is 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid is COC(=O)CSCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is PKXIQMRLTNNYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-17-10(14)7-18-6-9(13)12-4-2-8(3-5-12)11(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 29498039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).