methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate

C16H21NO4 — CID 11077158

IUPACmethyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate
SMILESCC[C@@]1(CCC(=O)OC)N[C@@H](c2ccccc2)COC1=O
InChIInChI=1S/C16H21NO4/c1-3-16(10-9-14(18)20-2)15(19)21-11-13(17-16)12-7-5-4-6-8-12/h4-8,13,17H,3,9-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyHGEXECOXLYCEEA-CJNGLKHVSA-N
MW291.35 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate

methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate (PubChem CID 11077158) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate
PubChem CID11077158
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate
SMILESCC[C@@]1(CCC(=O)OC)N[C@@H](c2ccccc2)COC1=O
InChIInChI=1S/C16H21NO4/c1-3-16(10-9-14(18)20-2)15(19)21-11-13(17-16)12-7-5-4-6-8-12/h4-8,13,17H,3,9-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyHGEXECOXLYCEEA-CJNGLKHVSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate (CID 11077158) is methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate is CC[C@@]1(CCC(=O)OC)N[C@@H](c2ccccc2)COC1=O.
What is the InChIKey of methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate?
The InChIKey is HGEXECOXLYCEEA-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-16(10-9-14(18)20-2)15(19)21-11-13(17-16)12-7-5-4-6-8-12/h4-8,13,17H,3,9-11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate?
methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate has a molecular weight of 291.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,5S)-3-ethyl-2-oxo-5-phenylmorpholin-3-yl]propanoate is sourced from PubChem (CID 11077158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).