(2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one

C8H14FNO3 — CID 130686276

IUPAC(2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(F)(CO)C1
InChIInChI=1S/C8H14FNO3/c1-6(12)7(13)10-3-2-8(9,4-10)5-11/h6,11-12H,2-5H2,1H3/t6-,8?/m0/s1
InChIKeyRPIBPJGMECKHKM-UUEFVBAFSA-N
MW191.20 g/mol
LogP-0.70
Rot. Bonds2

About (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 130686276) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one
PubChem CID130686276
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Name(2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(F)(CO)C1
InChIInChI=1S/C8H14FNO3/c1-6(12)7(13)10-3-2-8(9,4-10)5-11/h6,11-12H,2-5H2,1H3/t6-,8?/m0/s1
InChIKeyRPIBPJGMECKHKM-UUEFVBAFSA-N
XLogP-0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790231
1-[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 68086233
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 77405134
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
CID 122536246
1-[(3R,4R)-3-fluoro-4-hydroxy-pyrrolidin-1-yl]ethanone
CID 122536254
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 122536398
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 132267389
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 132267390
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 132267392
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
CID 138583476
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)ethanone
CID 143542050
1-[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
CID 143657708

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one (CID 130686276) is (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC(F)(CO)C1.
What is the InChIKey of (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is RPIBPJGMECKHKM-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H14FNO3/c1-6(12)7(13)10-3-2-8(9,4-10)5-11/h6,11-12H,2-5H2,1H3/t6-,8?/m0/s1.
What are the key properties of (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 191.20 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 130686276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).