(4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one

C25H27F2NO3 — CID 59151244

IUPAC(4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(C(CC2C[C@@H](F)[C@@H](F)C2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H27F2NO3/c1-16-7-9-19(10-8-16)21(12-18-13-22(26)23(27)14-18)24(29)28-20(15-31-25(28)30)11-17-5-3-2-4-6-17/h2-10,18,20-23H,11-15H2,1H3/t18?,20-,21?,22-,23+/m1/s1
InChIKeyNLDXKTBDITVDJQ-IRBVFMDPSA-N
MW427.49 g/mol
LogP5.15
Rot. Bonds6

About (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 59151244) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one
PubChem CID59151244
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC Name(4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(C(CC2C[C@@H](F)[C@@H](F)C2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H27F2NO3/c1-16-7-9-19(10-8-16)21(12-18-13-22(26)23(27)14-18)24(29)28-20(15-31-25(28)30)11-17-5-3-2-4-6-17/h2-10,18,20-23H,11-15H2,1H3/t18?,20-,21?,22-,23+/m1/s1
InChIKeyNLDXKTBDITVDJQ-IRBVFMDPSA-N
XLogP5.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one (CID 59151244) is (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one is Cc1ccc(C(CC2C[C@@H](F)[C@@H](F)C2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is NLDXKTBDITVDJQ-IRBVFMDPSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-16-7-9-19(10-8-16)21(12-18-13-22(26)23(27)14-18)24(29)28-20(15-31-25(28)30)11-17-5-3-2-4-6-17/h2-10,18,20-23H,11-15H2,1H3/t18?,20-,21?,22-,23+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 427.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59151244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).