(E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H20F2N2O2S — CID 110108493

IUPAC(E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H20F2N2O2S/c17-16(18)5-7-19(8-6-16)13-10-20(11-14(13)21)15(22)4-3-12-2-1-9-23-12/h1-4,9,13-14,21H,5-8,10-11H2/b4-3+/t13-,14-/m1/s1
InChIKeyUHGPASHLRMWPHN-LSMGEYOZSA-N
MW342.41 g/mol
LogP2.06
Rot. Bonds3

About (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 110108493) has the molecular formula C16H20F2N2O2S and a molecular weight of 342.41 g/mol. Its IUPAC name is (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID110108493
Molecular FormulaC16H20F2N2O2S
Molecular Weight342.41 g/mol
Exact Mass342.12
IUPAC Name(E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H20F2N2O2S/c17-16(18)5-7-19(8-6-16)13-10-20(11-14(13)21)15(22)4-3-12-2-1-9-23-12/h1-4,9,13-14,21H,5-8,10-11H2/b4-3+/t13-,14-/m1/s1
InChIKeyUHGPASHLRMWPHN-LSMGEYOZSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 110108493) is (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UHGPASHLRMWPHN-LSMGEYOZSA-N. The full InChI is InChI=1S/C16H20F2N2O2S/c17-16(18)5-7-19(8-6-16)13-10-20(11-14(13)21)15(22)4-3-12-2-1-9-23-12/h1-4,9,13-14,21H,5-8,10-11H2/b4-3+/t13-,14-/m1/s1.
What are the key properties of (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 342.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 110108493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).