(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one

C12H14ClNO2 — CID 126642240

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one
SMILESC[C@@H]1OC[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C12H14ClNO2/c1-8-12(15)14-11(7-16-8)6-9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)/t8-,11-/m0/s1
InChIKeyZGOVTGCSMYXJFQ-KWQFWETISA-N
MW239.70 g/mol
LogP1.79
Rot. Bonds2

About (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one (PubChem CID 126642240) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one
PubChem CID126642240
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one
SMILESC[C@@H]1OC[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C12H14ClNO2/c1-8-12(15)14-11(7-16-8)6-9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)/t8-,11-/m0/s1
InChIKeyZGOVTGCSMYXJFQ-KWQFWETISA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one (CID 126642240) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one is C[C@@H]1OC[C@H](Cc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one?
The InChIKey is ZGOVTGCSMYXJFQ-KWQFWETISA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-12(15)14-11(7-16-8)6-9-2-4-10(13)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,14,15)/t8-,11-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one has a molecular weight of 239.70 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one is sourced from PubChem (CID 126642240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).