ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate

C13H24N2O5S — CID 43589603

IUPACethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H24N2O5S/c1-2-20-13(17)12-6-4-8-15(12)21(18,19)14-7-3-5-11(9-14)10-16/h11-12,16H,2-10H2,1H3
InChIKeyJTHCOAMCFXMAHW-UHFFFAOYSA-N
MW320.41 g/mol
LogP-0.04
Rot. Bonds5

About ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate

ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 43589603) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
PubChem CID43589603
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nameethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H24N2O5S/c1-2-20-13(17)12-6-4-8-15(12)21(18,19)14-7-3-5-11(9-14)10-16/h11-12,16H,2-10H2,1H3
InChIKeyJTHCOAMCFXMAHW-UHFFFAOYSA-N
XLogP-0.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate (CID 43589603) is ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1S(=O)(=O)N1CCCC(CO)C1.
What is the InChIKey of ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JTHCOAMCFXMAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-2-20-13(17)12-6-4-8-15(12)21(18,19)14-7-3-5-11(9-14)10-16/h11-12,16H,2-10H2,1H3.
What are the key properties of ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 320.41 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43589603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).