1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone

C15H20F2N2O2S — CID 110108469

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H20F2N2O2S/c16-15(17)3-5-18(6-4-15)12-9-19(10-13(12)20)14(21)8-11-2-1-7-22-11/h1-2,7,12-13,20H,3-6,8-10H2/t12-,13-/m1/s1
InChIKeyBVYVVSRSWJEEDD-CHWSQXEVSA-N
MW330.40 g/mol
LogP1.59
Rot. Bonds3

About 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110108469) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID110108469
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H20F2N2O2S/c16-15(17)3-5-18(6-4-15)12-9-19(10-13(12)20)14(21)8-11-2-1-7-22-11/h1-2,7,12-13,20H,3-6,8-10H2/t12-,13-/m1/s1
InChIKeyBVYVVSRSWJEEDD-CHWSQXEVSA-N
XLogP1.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127022746
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023865
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127024040
2-Thiophen-2-yl-1-[2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 56114147
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-thiophen-2-ylacetamide
CID 107482811
1-[3,4-Dimethyl-5-(trifluoromethyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108458363
1-{3-[(4,4-Difluoropiperidin-1-YL)methyl]-3-hydroxypyrrolidin-1-YL}-2-(thiophen-2-YL)ethanone
CID 110097921
(3R,4R)-4-(4,4-Difluoropiperidin-1-YL)-1-(thiophene-2-carbonyl)pyrrolidin-3-OL
CID 110108455
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(5-methylthiophen-2-YL)ethanone
CID 110108481
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(thiophen-3-YL)ethanone
CID 110108489
(2E)-1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-3-(thiophen-2-YL)prop-2-EN-1-one
CID 110108493

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 110108469) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is BVYVVSRSWJEEDD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c16-15(17)3-5-18(6-4-15)12-9-19(10-13(12)20)14(21)8-11-2-1-7-22-11/h1-2,7,12-13,20H,3-6,8-10H2/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 330.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110108469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).