(4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one

C21H20ClF2NO4 — CID 10410073

IUPAC(4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@](O)(CCl)c1ccc(F)cc1F
InChIInChI=1S/C21H20ClF2NO4/c1-13(21(28,12-22)17-8-7-15(23)10-18(17)24)19(26)25-16(11-29-20(25)27)9-14-5-3-2-4-6-14/h2-8,10,13,16,28H,9,11-12H2,1H3/t13-,16-,21+/m0/s1
InChIKeyVWEREKJCRSAXPE-UYTHQXMGSA-N
MW423.84 g/mol
LogP3.62
Rot. Bonds6

About (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 10410073) has the molecular formula C21H20ClF2NO4 and a molecular weight of 423.84 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID10410073
Molecular FormulaC21H20ClF2NO4
Molecular Weight423.84 g/mol
Exact Mass423.10
IUPAC Name(4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@](O)(CCl)c1ccc(F)cc1F
InChIInChI=1S/C21H20ClF2NO4/c1-13(21(28,12-22)17-8-7-15(23)10-18(17)24)19(26)25-16(11-29-20(25)27)9-14-5-3-2-4-6-14/h2-8,10,13,16,28H,9,11-12H2,1H3/t13-,16-,21+/m0/s1
InChIKeyVWEREKJCRSAXPE-UYTHQXMGSA-N
XLogP3.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039336
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323
(4S)-4-benzyl-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 15349603
(4S)-4-benzyl-3-[(2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11654818
(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11683353
(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 101266828
(4S)-3-[(2R)-2-[(2R)-2-(2,4-Difluorophenyl)oxiranyl]-1-oxopropyl]-4-benzyl-2-oxazolidinone
CID 10362754
(S)-4-benzyl-3-((R)-2-((R)-2-(2,4-difluorophenyl)oxiran-2-yl)propanoyl)oxazolidin-2-one
CID 15196321
4-benzyl-3-[(2R)-2-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 22874797
(4S)-4-benzyl-3-[(2R)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 57704827
(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 58697526

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one (CID 10410073) is (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@](O)(CCl)c1ccc(F)cc1F.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is VWEREKJCRSAXPE-UYTHQXMGSA-N. The full InChI is InChI=1S/C21H20ClF2NO4/c1-13(21(28,12-22)17-8-7-15(23)10-18(17)24)19(26)25-16(11-29-20(25)27)9-14-5-3-2-4-6-14/h2-8,10,13,16,28H,9,11-12H2,1H3/t13-,16-,21+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 423.84 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10410073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).