[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C20H28N2O6 — CID 8520859

IUPAC[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H]1CN(C(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C20H28N2O6/c1-13-10-22(11-14(2)27-13)17(23)12-26-18(24)15-7-6-8-16(9-15)21-19(25)28-20(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyLYOQKIFSQFEJCW-KBPBESRZSA-N
MW392.45 g/mol
LogP2.83
Rot. Bonds4

About [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8520859) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8520859
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H]1CN(C(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C20H28N2O6/c1-13-10-22(11-14(2)27-13)17(23)12-26-18(24)15-7-6-8-16(9-15)21-19(25)28-20(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyLYOQKIFSQFEJCW-KBPBESRZSA-N
XLogP2.83
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9473230
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
CID 23854351
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520965
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646557
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8804135
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520872
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
4-O-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239698
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8520859) is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@H]1CN(C(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)C[C@H](C)O1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is LYOQKIFSQFEJCW-KBPBESRZSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-13-10-22(11-14(2)27-13)17(23)12-26-18(24)15-7-6-8-16(9-15)21-19(25)28-20(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,21,25)/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 392.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8520859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).