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

C16H20F2N2O — CID 158700981

IUPAC(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC[C@]1(C(F)F)C[C@H]2CC[C@@H](c3cncc(C)c3)N2C1=O
InChIInChI=1S/C16H20F2N2O/c1-3-16(14(17)18)7-12-4-5-13(20(12)15(16)21)11-6-10(2)8-19-9-11/h6,8-9,12-14H,3-5,7H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyQCTLZRBCLVEURI-DVOMOZLQSA-N
MW294.35 g/mol
LogP3.49
Rot. Bonds3

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

(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 158700981) has the molecular formula C16H20F2N2O and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID158700981
Molecular FormulaC16H20F2N2O
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCC[C@]1(C(F)F)C[C@H]2CC[C@@H](c3cncc(C)c3)N2C1=O
InChIInChI=1S/C16H20F2N2O/c1-3-16(14(17)18)7-12-4-5-13(20(12)15(16)21)11-6-10(2)8-19-9-11/h6,8-9,12-14H,3-5,7H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyQCTLZRBCLVEURI-DVOMOZLQSA-N
XLogP3.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 158700981) is (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is CC[C@]1(C(F)F)C[C@H]2CC[C@@H](c3cncc(C)c3)N2C1=O.
What is the InChIKey of (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is QCTLZRBCLVEURI-DVOMOZLQSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-3-16(14(17)18)7-12-4-5-13(20(12)15(16)21)11-6-10(2)8-19-9-11/h6,8-9,12-14H,3-5,7H2,1-2H3/t12-,13+,16-/m1/s1.
What are the key properties of (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 294.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 158700981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).