(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one

C9H12FNO2 — CID 167534912

IUPAC(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
SMILESO=C1CC[C@@]2(CO)CC(=CF)CN12
InChIInChI=1S/C9H12FNO2/c10-4-7-3-9(6-12)2-1-8(13)11(9)5-7/h4,12H,1-3,5-6H2/t9-/m0/s1
InChIKeyALBKGSJDOLIKNL-VIFPVBQESA-N
MW185.20 g/mol
LogP0.60
Rot. Bonds1

About (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one

(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one (PubChem CID 167534912) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
PubChem CID167534912
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
SMILESO=C1CC[C@@]2(CO)CC(=CF)CN12
InChIInChI=1S/C9H12FNO2/c10-4-7-3-9(6-12)2-1-8(13)11(9)5-7/h4,12H,1-3,5-6H2/t9-/m0/s1
InChIKeyALBKGSJDOLIKNL-VIFPVBQESA-N
XLogP0.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Fluoro-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 156117399
(6Z,8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 164943183
(6E,8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 164943225
(8S)-6,6-difluoro-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 164943269
(6R,7aS)-6-Fluoro-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 166139975
rel-(6S,8R)-6-fluoro-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166638443
(6Z)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 172109439
(2R,8S)-2-fluoro-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 172288125
6-(Difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 177213188
(8R)-6-fluoro-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 169550246
rel-(6R,7aR)-6-Fluoro-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 170900139
(R)-6,6-Difluoro-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 170904681

Frequently Asked Questions

What is the IUPAC name of (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
The IUPAC name of (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one (CID 167534912) is (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
The canonical SMILES for (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one is O=C1CC[C@@]2(CO)CC(=CF)CN12.
What is the InChIKey of (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
The InChIKey is ALBKGSJDOLIKNL-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12FNO2/c10-4-7-3-9(6-12)2-1-8(13)11(9)5-7/h4,12H,1-3,5-6H2/t9-/m0/s1.
What are the key properties of (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one has a molecular weight of 185.20 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 167534912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).