1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one

C8H14FNO3 — CID 130165714

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one
SMILESCC(C)(F)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H14FNO3/c1-8(2,9)7(13)10-3-5(11)6(12)4-10/h5-6,11-12H,3-4H2,1-2H3/t5-,6+
InChIKeyZLUAQPOIDAJHIA-OLQVQODUSA-N
MW191.20 g/mol
LogP-0.70
Rot. Bonds1

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one (PubChem CID 130165714) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one
PubChem CID130165714
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one
SMILESCC(C)(F)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H14FNO3/c1-8(2,9)7(13)10-3-5(11)6(12)4-10/h5-6,11-12H,3-4H2,1-2H3/t5-,6+
InChIKeyZLUAQPOIDAJHIA-OLQVQODUSA-N
XLogP-0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one (CID 130165714) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one is CC(C)(F)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one?
The InChIKey is ZLUAQPOIDAJHIA-OLQVQODUSA-N. The full InChI is InChI=1S/C8H14FNO3/c1-8(2,9)7(13)10-3-5(11)6(12)4-10/h5-6,11-12H,3-4H2,1-2H3/t5-,6+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one has a molecular weight of 191.20 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 130165714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).