(4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

C16H16FNOS — CID 59066471

IUPAC(4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](F)c1cccs1
InChIInChI=1S/C16H16FNOS/c1-18-14(19)10-12(11-6-3-2-4-7-11)16(18)15(17)13-8-5-9-20-13/h2-9,12,15-16H,10H2,1H3/t12-,15-,16-/m1/s1
InChIKeyZVQBWIOXNUGUTL-DAXOMENPSA-N
MW289.38 g/mol
LogP3.77
Rot. Bonds3

About (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

(4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 59066471) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID59066471
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name(4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](F)c1cccs1
InChIInChI=1S/C16H16FNOS/c1-18-14(19)10-12(11-6-3-2-4-7-11)16(18)15(17)13-8-5-9-20-13/h2-9,12,15-16H,10H2,1H3/t12-,15-,16-/m1/s1
InChIKeyZVQBWIOXNUGUTL-DAXOMENPSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 59066471) is (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](F)c1cccs1.
What is the InChIKey of (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is ZVQBWIOXNUGUTL-DAXOMENPSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-18-14(19)10-12(11-6-3-2-4-7-11)16(18)15(17)13-8-5-9-20-13/h2-9,12,15-16H,10H2,1H3/t12-,15-,16-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 289.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 59066471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).