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

C9H11F2NO2 — CID 177213188

IUPAC6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
SMILESO=C1CCC2(CO)CC(=C(F)F)CN12
InChIInChI=1S/C9H11F2NO2/c10-8(11)6-3-9(5-13)2-1-7(14)12(9)4-6/h13H,1-5H2
InChIKeyRKNGCPMGRBGHOK-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.89
Rot. Bonds1

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

6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one (PubChem CID 177213188) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
PubChem CID177213188
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
SMILESO=C1CCC2(CO)CC(=C(F)F)CN12
InChIInChI=1S/C9H11F2NO2/c10-8(11)6-3-9(5-13)2-1-7(14)12(9)4-6/h13H,1-5H2
InChIKeyRKNGCPMGRBGHOK-UHFFFAOYSA-N
XLogP0.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.89
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
(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 167534912
(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
8-[[Tert-butyl(dimethyl)silyl]oxymethyl]-6-(difluoromethylidene)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 177213380
(7AR)-6-(difluoromethyl)-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 168451330
(8R)-6-fluoro-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 169550246

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
The IUPAC name of 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one (CID 177213188) is 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one.
What is the SMILES notation for 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
The canonical SMILES for 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one is O=C1CCC2(CO)CC(=C(F)F)CN12.
What is the InChIKey of 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
The InChIKey is RKNGCPMGRBGHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c10-8(11)6-3-9(5-13)2-1-7(14)12(9)4-6/h13H,1-5H2.
What are the key properties of 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one?
6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one has a molecular weight of 203.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 177213188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).