(4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid

C28H25Cl2F2NO7 — CID 167667053

IUPAC(4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)c1cccc(F)c1Cl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@H](CO)c1cccc(F)c1Cl
InChIInChI=1S/C19H17ClFNO4.C9H8ClFO3/c20-17-14(7-4-8-16(17)21)15(10-23)18(24)22-13(11-26-19(22)25)9-12-5-2-1-3-6-12;10-8-5(2-1-3-7(8)11)6(4-12)9(13)14/h1-8,13,15,23H,9-11H2;1-3,6,12H,4H2,(H,13,14)/t13-,15-;6-/m11/s1
InChIKeySUGFEYCFXCCBAN-NZMGFOQYSA-N
MW596.41 g/mol
LogP4.78
Rot. Bonds8

About (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid

(4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid (PubChem CID 167667053) has the molecular formula C28H25Cl2F2NO7 and a molecular weight of 596.41 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid
PubChem CID167667053
Molecular FormulaC28H25Cl2F2NO7
Molecular Weight596.41 g/mol
Exact Mass595.10
IUPAC Name(4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)c1cccc(F)c1Cl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@H](CO)c1cccc(F)c1Cl
InChIInChI=1S/C19H17ClFNO4.C9H8ClFO3/c20-17-14(7-4-8-16(17)21)15(10-23)18(24)22-13(11-26-19(22)25)9-12-5-2-1-3-6-12;10-8-5(2-1-3-7(8)11)6(4-12)9(13)14/h1-8,13,15,23H,9-11H2;1-3,6,12H,4H2,(H,13,14)/t13-,15-;6-/m11/s1
InChIKeySUGFEYCFXCCBAN-NZMGFOQYSA-N
XLogP4.78
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.41
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid with MolForge

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Related Compounds

(4R)-4-benzyl-3-[2-(2-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-2-(2-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 167686968
(4S)-4-benzyl-3-[(2R)-2-(hydroxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 10016346
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4R)-4-benzyl-3-[2-(2-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;2-(2-fluorophenyl)acetic acid
CID 167582466
(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
CID 155077367
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
CID 173180549
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4R)-4-benzyl-3-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 59580359

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid?
The IUPAC name of (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid (CID 167667053) is (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid is O=C(O)[C@H](CO)c1cccc(F)c1Cl.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@H](CO)c1cccc(F)c1Cl.
What is the InChIKey of (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid?
The InChIKey is SUGFEYCFXCCBAN-NZMGFOQYSA-N. The full InChI is InChI=1S/C19H17ClFNO4.C9H8ClFO3/c20-17-14(7-4-8-16(17)21)15(10-23)18(24)22-13(11-26-19(22)25)9-12-5-2-1-3-6-12;10-8-5(2-1-3-7(8)11)6(4-12)9(13)14/h1-8,13,15,23H,9-11H2;1-3,6,12H,4H2,(H,13,14)/t13-,15-;6-/m11/s1.
What are the key properties of (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid?
(4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid has a molecular weight of 596.41 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;(2S)-2-(2-chloro-3-fluorophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 167667053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).