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

C16H18F3NO — CID 134600495

IUPAC(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC[C@]1(C(F)F)C[C@@H]2CC[C@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H18F3NO/c1-2-16(14(18)19)9-12-6-7-13(20(12)15(16)21)10-4-3-5-11(17)8-10/h3-5,8,12-14H,2,6-7,9H2,1H3/t12-,13+,16+/m0/s1
InChIKeyWBEINFKJCAQIPZ-WOSRLPQWSA-N
MW297.32 g/mol
LogP3.92
Rot. Bonds3

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

(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 134600495) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID134600495
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC[C@]1(C(F)F)C[C@@H]2CC[C@H](c3cccc(F)c3)N2C1=O
InChIInChI=1S/C16H18F3NO/c1-2-16(14(18)19)9-12-6-7-13(20(12)15(16)21)10-4-3-5-11(17)8-10/h3-5,8,12-14H,2,6-7,9H2,1H3/t12-,13+,16+/m0/s1
InChIKeyWBEINFKJCAQIPZ-WOSRLPQWSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

(2R,5R,8R)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 139545562
(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600524
(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 158700981
(2R,5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 158130953
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 160533249
5-[(3R,8R)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600840
(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600854
(8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600838
[(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
CID 69286860
6-ethyl-6-(fluoromethyl)-3-(3-fluorophenyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600513
3-cyclobutyl-5-ethyl-2-(3-fluorophenyl)-5-methylimidazolidin-4-one
CID 83254488
(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545638

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 134600495) is (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is CC[C@]1(C(F)F)C[C@@H]2CC[C@H](c3cccc(F)c3)N2C1=O.
What is the InChIKey of (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is WBEINFKJCAQIPZ-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-2-16(14(18)19)9-12-6-7-13(20(12)15(16)21)10-4-3-5-11(17)8-10/h3-5,8,12-14H,2,6-7,9H2,1H3/t12-,13+,16+/m0/s1.
What are the key properties of (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 297.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 134600495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).