[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C10H12FNO2S — CID 126785983

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C10H12FNO2S/c11-8-3-9(5-13)12(4-8)10(14)7-1-2-15-6-7/h1-2,6,8-9,13H,3-5H2/t8-,9-/m0/s1
InChIKeyMPSDXXAUVVJYLH-IUCAKERBSA-N
MW229.28 g/mol
LogP1.29
Rot. Bonds2

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 126785983) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID126785983
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C10H12FNO2S/c11-8-3-9(5-13)12(4-8)10(14)7-1-2-15-6-7/h1-2,6,8-9,13H,3-5H2/t8-,9-/m0/s1
InChIKeyMPSDXXAUVVJYLH-IUCAKERBSA-N
XLogP1.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(Hydroxymethyl)-2-methyl-1-pyrrolidinyl](3-thienyl)methanone
CID 86771532
[2-(Hydroxymethyl)-2-propyl-1-pyrrolidinyl](3-thienyl)methanone
CID 86771538
[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 60342537
[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 99122916
[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 99122917
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 103857473
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)thiophene-3-carboxamide
CID 107482828
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 110108519
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 126767530
4,4-Difluoro-2-(methoxymethyl)-1-[1-(thiophene-3-carbonyl)azetidin-3-YL]pyrrolidine
CID 132435912
2-(Ethoxymethyl)-4,4-difluoro-1-[1-(thiophene-3-carbonyl)azetidin-3-YL]pyrrolidine
CID 132439787
[3-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 156610768

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 126785983) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is MPSDXXAUVVJYLH-IUCAKERBSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-8-3-9(5-13)12(4-8)10(14)7-1-2-15-6-7/h1-2,6,8-9,13H,3-5H2/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 229.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 126785983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).