(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

C16H18F3NO — CID 134600854

IUPAC(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(F)(F)C1(C)C[C@@H]2CC[C@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H18F3NO/c1-15(16(2,18)19)9-12-6-7-13(20(12)14(15)21)10-4-3-5-11(17)8-10/h3-5,8,12-13H,6-7,9H2,1-2H3/t12-,13+,15?/m0/s1
InChIKeyMQIHIHZLQUMYDN-IKCIUXDWSA-N
MW297.32 g/mol
LogP3.92
Rot. Bonds2

About (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 134600854) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID134600854
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(F)(F)C1(C)C[C@@H]2CC[C@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H18F3NO/c1-15(16(2,18)19)9-12-6-7-13(20(12)14(15)21)10-4-3-5-11(17)8-10/h3-5,8,12-13H,6-7,9H2,1-2H3/t12-,13+,15?/m0/s1
InChIKeyMQIHIHZLQUMYDN-IKCIUXDWSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600838
3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
CID 134600732
(8R)-2-(1,1-difluoroethyl)-2-methyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 159886992
(2R,5R,8R)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 139545562
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600495
5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600539
(5S,8S)-2-(1,1-difluoroethyl)-5-(3-fluoro-5-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one;(8S)-2-(1,1-difluoroethyl)-5-(3-fluoro-5-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one;(8R)-2-(1,1-difluoroethyl)-5-(3-fluoro-5-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one;5-[(3S)-6-(difluoromethyl)-5-oxo-6-propyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]pyridine-3-carbonitrile;5-[(3R,6S)-6-(difluoromethyl)-5-oxo-6-propyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]pyridine-3-carbonitrile;(3R)-3-(3-fluorophenyl)-6-(2-fluoropropyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one;(3S)-3-(3-fluorophenyl)-6-(2-fluoropropyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one;3-(3-fluorophenyl)-6-(2-fluoropropyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 158708669
[(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
CID 69286860
(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545504
3-cyclopropyl-2-(3-fluorophenyl)-5-methylimidazolidin-4-one
CID 83242288
(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545638
(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487546

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 134600854) is (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is CC(F)(F)C1(C)C[C@@H]2CC[C@H](c3cccc(F)c3)N2C1=O.
What is the InChIKey of (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is MQIHIHZLQUMYDN-IKCIUXDWSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-15(16(2,18)19)9-12-6-7-13(20(12)14(15)21)10-4-3-5-11(17)8-10/h3-5,8,12-13H,6-7,9H2,1-2H3/t12-,13+,15?/m0/s1.
What are the key properties of (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 297.32 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 134600854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).