ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate

C13H15F2N3O2 — CID 118651810

IUPACethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1[C@H]1CNCC(F)(F)C1
InChIInChI=1S/C13H15F2N3O2/c1-2-20-12(19)11-9(6-16)3-4-18(11)10-5-13(14,15)8-17-7-10/h3-4,10,17H,2,5,7-8H2,1H3/t10-/m1/s1
InChIKeyYLFQJLSLGOOXAK-SNVBAGLBSA-N
MW283.28 g/mol
LogP1.71
Rot. Bonds3

About ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate

ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate (PubChem CID 118651810) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate
PubChem CID118651810
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Nameethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1[C@H]1CNCC(F)(F)C1
InChIInChI=1S/C13H15F2N3O2/c1-2-20-12(19)11-9(6-16)3-4-18(11)10-5-13(14,15)8-17-7-10/h3-4,10,17H,2,5,7-8H2,1H3/t10-/m1/s1
InChIKeyYLFQJLSLGOOXAK-SNVBAGLBSA-N
XLogP1.71
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate (CID 118651810) is ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate is CCOC(=O)c1c(C#N)ccn1[C@H]1CNCC(F)(F)C1.
What is the InChIKey of ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate?
The InChIKey is YLFQJLSLGOOXAK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-2-20-12(19)11-9(6-16)3-4-18(11)10-5-13(14,15)8-17-7-10/h3-4,10,17H,2,5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate?
ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-1-[(3R)-5,5-difluoropiperidin-3-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 118651810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).