(5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one

C21H23Cl2NO3 — CID 118622899

IUPAC(5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one
SMILESCCC[C@@H](CO)N1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO3/c1-2-3-18(12-25)24-19(26)13-27-21(15-6-10-17(23)11-7-15)20(24)14-4-8-16(22)9-5-14/h4-11,18,20-21,25H,2-3,12-13H2,1H3/t18-,20+,21-/m0/s1
InChIKeyNPUKNXUSVLKLGA-TYPHKJRUSA-N
MW408.33 g/mol
LogP4.80
Rot. Bonds6

About (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one

(5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one (PubChem CID 118622899) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one
PubChem CID118622899
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name(5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one
SMILESCCC[C@@H](CO)N1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO3/c1-2-3-18(12-25)24-19(26)13-27-21(15-6-10-17(23)11-7-15)20(24)14-4-8-16(22)9-5-14/h4-11,18,20-21,25H,2-3,12-13H2,1H3/t18-,20+,21-/m0/s1
InChIKeyNPUKNXUSVLKLGA-TYPHKJRUSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one?
The IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one (CID 118622899) is (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one.
What is the SMILES notation for (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one?
The canonical SMILES for (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one is CCC[C@@H](CO)N1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one?
The InChIKey is NPUKNXUSVLKLGA-TYPHKJRUSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-2-3-18(12-25)24-19(26)13-27-21(15-6-10-17(23)11-7-15)20(24)14-4-8-16(22)9-5-14/h4-11,18,20-21,25H,2-3,12-13H2,1H3/t18-,20+,21-/m0/s1.
What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one?
(5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one has a molecular weight of 408.33 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-bis(4-chlorophenyl)-4-[(2S)-1-hydroxypentan-2-yl]morpholin-3-one is sourced from PubChem (CID 118622899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).