(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

C16H22ClNO3 — CID 7346685

IUPAC(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C16H22ClNO3/c1-10-7-14(17)5-6-15(10)21-13(4)16(19)18-8-11(2)20-12(3)9-18/h5-7,11-13H,8-9H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyWNVUHQZXNSWQMB-XQQFMLRXSA-N
MW311.81 g/mol
LogP3.05
Rot. Bonds3

About (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 7346685) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID7346685
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C16H22ClNO3/c1-10-7-14(17)5-6-15(10)21-13(4)16(19)18-8-11(2)20-12(3)9-18/h5-7,11-13H,8-9H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyWNVUHQZXNSWQMB-XQQFMLRXSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 2970851
(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
(2R)-2-(2,4-difluorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 39891493
1-(2,6-dimethylmorpholin-4-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 112787778
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 55319792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 7346685) is (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is WNVUHQZXNSWQMB-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10-7-14(17)5-6-15(10)21-13(4)16(19)18-8-11(2)20-12(3)9-18/h5-7,11-13H,8-9H2,1-4H3/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 311.81 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 7346685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).