ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate

C17H25NO4 — CID 99979655

IUPACethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate
SMILESCCOC(=O)CN1CCO[C@H](COc2cc(C)cc(C)c2)C1
InChIInChI=1S/C17H25NO4/c1-4-20-17(19)11-18-5-6-21-16(10-18)12-22-15-8-13(2)7-14(3)9-15/h7-9,16H,4-6,10-12H2,1-3H3/t16-/m0/s1
InChIKeyXTFROZVLJHPVBT-INIZCTEOSA-N
MW307.39 g/mol
LogP1.95
Rot. Bonds6

About ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate

ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate (PubChem CID 99979655) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate
PubChem CID99979655
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate
SMILESCCOC(=O)CN1CCO[C@H](COc2cc(C)cc(C)c2)C1
InChIInChI=1S/C17H25NO4/c1-4-20-17(19)11-18-5-6-21-16(10-18)12-22-15-8-13(2)7-14(3)9-15/h7-9,16H,4-6,10-12H2,1-3H3/t16-/m0/s1
InChIKeyXTFROZVLJHPVBT-INIZCTEOSA-N
XLogP1.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate (CID 99979655) is ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate is CCOC(=O)CN1CCO[C@H](COc2cc(C)cc(C)c2)C1.
What is the InChIKey of ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate?
The InChIKey is XTFROZVLJHPVBT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-20-17(19)11-18-5-6-21-16(10-18)12-22-15-8-13(2)7-14(3)9-15/h7-9,16H,4-6,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate?
ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate has a molecular weight of 307.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-[(3,5-dimethylphenoxy)methyl]morpholin-4-yl]acetate is sourced from PubChem (CID 99979655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).