(3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile

C20H17FN2O3 — CID 15397203

IUPAC(3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](CC#N)c1ccccc1F
InChIInChI=1S/C20H17FN2O3/c1-13-18(14-7-3-2-4-8-14)26-20(25)23(13)19(24)16(11-12-22)15-9-5-6-10-17(15)21/h2-10,13,16,18H,11H2,1H3/t13-,16-,18-/m1/s1
InChIKeyTWKNRQBYXJEGNB-MZMPZRCHSA-N
MW352.37 g/mol
LogP3.93
Rot. Bonds4

About (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile

(3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile (PubChem CID 15397203) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile.

Molecular Properties

Compound Name(3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
PubChem CID15397203
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name(3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](CC#N)c1ccccc1F
InChIInChI=1S/C20H17FN2O3/c1-13-18(14-7-3-2-4-8-14)26-20(25)23(13)19(24)16(11-12-22)15-9-5-6-10-17(15)21/h2-10,13,16,18H,11H2,1H3/t13-,16-,18-/m1/s1
InChIKeyTWKNRQBYXJEGNB-MZMPZRCHSA-N
XLogP3.93
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
The IUPAC name of (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile (CID 15397203) is (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile.
What is the SMILES notation for (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
The canonical SMILES for (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](CC#N)c1ccccc1F.
What is the InChIKey of (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
The InChIKey is TWKNRQBYXJEGNB-MZMPZRCHSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-13-18(14-7-3-2-4-8-14)26-20(25)23(13)19(24)16(11-12-22)15-9-5-6-10-17(15)21/h2-10,13,16,18H,11H2,1H3/t13-,16-,18-/m1/s1.
What are the key properties of (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile?
(3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile has a molecular weight of 352.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile is sourced from PubChem (CID 15397203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).