(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one

C21H21Cl2NO2 — CID 90358394

IUPAC(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one
SMILESC[C@H]1C[C@@H]1CN1C(=O)CO[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2NO2/c1-13-9-16(13)11-24-19(25)12-26-21(15-3-2-4-18(23)10-15)20(24)14-5-7-17(22)8-6-14/h2-8,10,13,16,20-21H,9,11-12H2,1H3/t13-,16+,20-,21+/m0/s1
InChIKeyGRGQOQRBLAYQQK-MWYMOKJQSA-N
MW390.31 g/mol
LogP5.29
Rot. Bonds4

About (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one

(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one (PubChem CID 90358394) has the molecular formula C21H21Cl2NO2 and a molecular weight of 390.31 g/mol. Its IUPAC name is (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one
PubChem CID90358394
Molecular FormulaC21H21Cl2NO2
Molecular Weight390.31 g/mol
Exact Mass389.09
IUPAC Name(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one
SMILESC[C@H]1C[C@@H]1CN1C(=O)CO[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2NO2/c1-13-9-16(13)11-24-19(25)12-26-21(15-3-2-4-18(23)10-15)20(24)14-5-7-17(22)8-6-14/h2-8,10,13,16,20-21H,9,11-12H2,1H3/t13-,16+,20-,21+/m0/s1
InChIKeyGRGQOQRBLAYQQK-MWYMOKJQSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one?
The IUPAC name of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one (CID 90358394) is (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one.
What is the SMILES notation for (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one?
The canonical SMILES for (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one is C[C@H]1C[C@@H]1CN1C(=O)CO[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one?
The InChIKey is GRGQOQRBLAYQQK-MWYMOKJQSA-N. The full InChI is InChI=1S/C21H21Cl2NO2/c1-13-9-16(13)11-24-19(25)12-26-21(15-3-2-4-18(23)10-15)20(24)14-5-7-17(22)8-6-14/h2-8,10,13,16,20-21H,9,11-12H2,1H3/t13-,16+,20-,21+/m0/s1.
What are the key properties of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one?
(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one has a molecular weight of 390.31 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[[(1S,2S)-2-methylcyclopropyl]methyl]morpholin-3-one is sourced from PubChem (CID 90358394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).