ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate

C20H21F2N3O2 — CID 129178323

IUPACethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1[C@H]1CN(Cc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C20H21F2N3O2/c1-2-27-19(26)18-16(11-23)8-9-25(18)17-10-20(21,22)14-24(13-17)12-15-6-4-3-5-7-15/h3-9,17H,2,10,12-14H2,1H3/t17-/m1/s1
InChIKeyFYIAORBESVRQRZ-QGZVFWFLSA-N
MW373.40 g/mol
LogP3.62
Rot. Bonds5

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

ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate (PubChem CID 129178323) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate
PubChem CID129178323
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Nameethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1[C@H]1CN(Cc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C20H21F2N3O2/c1-2-27-19(26)18-16(11-23)8-9-25(18)17-10-20(21,22)14-24(13-17)12-15-6-4-3-5-7-15/h3-9,17H,2,10,12-14H2,1H3/t17-/m1/s1
InChIKeyFYIAORBESVRQRZ-QGZVFWFLSA-N
XLogP3.62
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate (CID 129178323) is ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate is CCOC(=O)c1c(C#N)ccn1[C@H]1CN(Cc2ccccc2)CC(F)(F)C1.
What is the InChIKey of ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate?
The InChIKey is FYIAORBESVRQRZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-2-27-19(26)18-16(11-23)8-9-25(18)17-10-20(21,22)14-24(13-17)12-15-6-4-3-5-7-15/h3-9,17H,2,10,12-14H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate?
ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate has a molecular weight of 373.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 129178323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).