ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate

C17H22N2O5 — CID 40566787

IUPACethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)OCCN2CC)cc1
InChIInChI=1S/C17H22N2O5/c1-3-19-9-10-24-17(22)14(19)11-15(20)18-13-7-5-12(6-8-13)16(21)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyOCYJRBVZHNYXBF-AWEZNQCLSA-N
MW334.37 g/mol
LogP1.44
Rot. Bonds6

About ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate (PubChem CID 40566787) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate
PubChem CID40566787
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)OCCN2CC)cc1
InChIInChI=1S/C17H22N2O5/c1-3-19-9-10-24-17(22)14(19)11-15(20)18-13-7-5-12(6-8-13)16(21)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyOCYJRBVZHNYXBF-AWEZNQCLSA-N
XLogP1.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate (CID 40566787) is ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)OCCN2CC)cc1.
What is the InChIKey of ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate?
The InChIKey is OCYJRBVZHNYXBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-19-9-10-24-17(22)14(19)11-15(20)18-13-7-5-12(6-8-13)16(21)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate has a molecular weight of 334.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40566787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).