(4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one

C20H20ClNO4 — CID 68773815

IUPAC(4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO4/c1-13(18(23)15-7-9-16(21)10-8-15)19(24)22-17(12-26-20(22)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18-/m1/s1
InChIKeyKRTRSHQTOICANO-JEBQAFNWSA-N
MW373.84 g/mol
LogP3.60
Rot. Bonds5

About (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 68773815) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID68773815
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO4/c1-13(18(23)15-7-9-16(21)10-8-15)19(24)22-17(12-26-20(22)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18-/m1/s1
InChIKeyKRTRSHQTOICANO-JEBQAFNWSA-N
XLogP3.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 68773815) is (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is KRTRSHQTOICANO-JEBQAFNWSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-13(18(23)15-7-9-16(21)10-8-15)19(24)22-17(12-26-20(22)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18-/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 373.84 g/mol, XLogP of 3.60, 5 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)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68773815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).