6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one

C8H12FNO2 — CID 172732469

IUPAC6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one
SMILES[2H]C1(F)CN2C(=O)CCC2(C([2H])([2H])O)C1
InChIInChI=1S/C8H12FNO2/c9-6-3-8(5-11)2-1-7(12)10(8)4-6/h6,11H,1-5H2/i5D2,6D
InChIKeyHZELJNXSMOFDCC-JQCZWRKMSA-N
MW176.21 g/mol
LogP0.08
Rot. Bonds1

About 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one

6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one (PubChem CID 172732469) has the molecular formula C8H12FNO2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one
PubChem CID172732469
Molecular FormulaC8H12FNO2
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one
SMILES[2H]C1(F)CN2C(=O)CCC2(C([2H])([2H])O)C1
InChIInChI=1S/C8H12FNO2/c9-6-3-8(5-11)2-1-7(12)10(8)4-6/h6,11H,1-5H2/i5D2,6D
InChIKeyHZELJNXSMOFDCC-JQCZWRKMSA-N
XLogP0.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,7aR)-2-Fluoro-5-oxotetrahydro-1H-pyrrolizine-7a(5H)-carboxylic acid
CID 155211084
2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid
CID 156117224
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
Rel-(2R,6R,7aS)-2-fluoro-6-hydroxy-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 166137199
(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
(6R,8S)-6-fluoro-8-(methoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 167294861
(8S)-6-(fluoromethylidene)-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 167534912
(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 169009488

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one?
The IUPAC name of 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one (CID 172732469) is 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one.
What is the SMILES notation for 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one?
The canonical SMILES for 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one is [2H]C1(F)CN2C(=O)CCC2(C([2H])([2H])O)C1.
What is the InChIKey of 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one?
The InChIKey is HZELJNXSMOFDCC-JQCZWRKMSA-N. The full InChI is InChI=1S/C8H12FNO2/c9-6-3-8(5-11)2-1-7(12)10(8)4-6/h6,11H,1-5H2/i5D2,6D.
What are the key properties of 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one?
6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one has a molecular weight of 176.21 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-8-[dideuterio(hydroxy)methyl]-6-fluoro-1,2,5,7-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 172732469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).