(2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C8H12FNO3 — CID 166137199

IUPAC(2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESO=C1[C@H](F)C[C@]2(CO)C[C@@H](O)CN12
InChIInChI=1S/C8H12FNO3/c9-6-2-8(4-11)1-5(12)3-10(8)7(6)13/h5-6,11-12H,1-4H2/t5-,6-,8+/m1/s1
InChIKeyDKSOHDXRKXFVCJ-JKMUOGBPSA-N
MW189.19 g/mol
LogP-0.95
Rot. Bonds1

About (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

(2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 166137199) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID166137199
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name(2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESO=C1[C@H](F)C[C@]2(CO)C[C@@H](O)CN12
InChIInChI=1S/C8H12FNO3/c9-6-2-8(4-11)1-5(12)3-10(8)7(6)13/h5-6,11-12H,1-4H2/t5-,6-,8+/m1/s1
InChIKeyDKSOHDXRKXFVCJ-JKMUOGBPSA-N
XLogP-0.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 166137199) is (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is O=C1[C@H](F)C[C@]2(CO)C[C@@H](O)CN12.
What is the InChIKey of (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is DKSOHDXRKXFVCJ-JKMUOGBPSA-N. The full InChI is InChI=1S/C8H12FNO3/c9-6-2-8(4-11)1-5(12)3-10(8)7(6)13/h5-6,11-12H,1-4H2/t5-,6-,8+/m1/s1.
What are the key properties of (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
(2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 189.19 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S)-2-fluoro-6-hydroxy-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 166137199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).