3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

C19H20FNO4 — CID 170504930

IUPAC3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C19H20FNO4/c1-12-9-14(8-7-13-5-3-2-4-6-13)25-19(24)17(12)18(23)21-10-15(20)16(22)11-21/h2-6,9,15-16,22H,7-8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyCVFWDVIDYUWGNG-HZPDHXFCSA-N
MW345.37 g/mol
LogP1.89
Rot. Bonds4

About 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (PubChem CID 170504930) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
PubChem CID170504930
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C19H20FNO4/c1-12-9-14(8-7-13-5-3-2-4-6-13)25-19(24)17(12)18(23)21-10-15(20)16(22)11-21/h2-6,9,15-16,22H,7-8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyCVFWDVIDYUWGNG-HZPDHXFCSA-N
XLogP1.89
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (CID 170504930) is 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The InChIKey is CVFWDVIDYUWGNG-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-12-9-14(8-7-13-5-3-2-4-6-13)25-19(24)17(12)18(23)21-10-15(20)16(22)11-21/h2-6,9,15-16,22H,7-8,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one has a molecular weight of 345.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 170504930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).