(4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one

C21H19F2NO4 — CID 10362754

IUPAC(4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C21H19F2NO4/c1-13(21(12-28-21)17-8-7-15(22)10-18(17)23)19(25)24-16(11-27-20(24)26)9-14-5-3-2-4-6-14/h2-8,10,13,16H,9,11-12H2,1H3/t13-,16-,21+/m0/s1
InChIKeySJRVUCOOQMMMJY-UYTHQXMGSA-N
MW387.38 g/mol
LogP3.42
Rot. Bonds5

About (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 10362754) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID10362754
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name(4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C21H19F2NO4/c1-13(21(12-28-21)17-8-7-15(22)10-18(17)23)19(25)24-16(11-27-20(24)26)9-14-5-3-2-4-6-14/h2-8,10,13,16H,9,11-12H2,1H3/t13-,16-,21+/m0/s1
InChIKeySJRVUCOOQMMMJY-UYTHQXMGSA-N
XLogP3.42
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one (CID 10362754) is (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is SJRVUCOOQMMMJY-UYTHQXMGSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-13(21(12-28-21)17-8-7-15(22)10-18(17)23)19(25)24-16(11-27-20(24)26)9-14-5-3-2-4-6-14/h2-8,10,13,16H,9,11-12H2,1H3/t13-,16-,21+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 387.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10362754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).