ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate

C19H28N2O4 — CID 680324

IUPACethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
SMILESCCOC(=O)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C19H28N2O4/c1-2-25-19(22)18(21-10-14-24-15-11-21)17(16-6-4-3-5-7-16)20-8-12-23-13-9-20/h3-7,17-18H,2,8-15H2,1H3/t17-,18-/m0/s1
InChIKeyJIKWXARRTJYCHT-ROUUACIJSA-N
MW348.44 g/mol
LogP1.32
Rot. Bonds6

About ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate

ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate (PubChem CID 680324) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
PubChem CID680324
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
SMILESCCOC(=O)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C19H28N2O4/c1-2-25-19(22)18(21-10-14-24-15-11-21)17(16-6-4-3-5-7-16)20-8-12-23-13-9-20/h3-7,17-18H,2,8-15H2,1H3/t17-,18-/m0/s1
InChIKeyJIKWXARRTJYCHT-ROUUACIJSA-N
XLogP1.32
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,3S)-3-amino-2-morpholin-4-yl-3-phenylpropanoate
CID 101092086
(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
CID 680065
ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate
CID 101092113
(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92759233
(2R,3R)-2,3-dimorpholin-4-yl-1-(4-phenoxyphenyl)-3-phenylpropan-1-one
CID 92573674
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
(2S,3S)-2,3-dimorpholin-4-yl-3-phenyl-1-(3-propan-2-ylphenyl)propan-1-one
CID 92573632
(2R,3R)-1-(2,4-dimethoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92573468
(2S,3S)-2-hydroxy-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 1481632
1-morpholin-4-yl-1-phenylheptan-2-one
CID 102574890
ethyl (2S)-2-morpholin-4-yl-2-pyridin-4-ylacetate
CID 124585393
(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one
CID 92573477

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate (CID 680324) is ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate is CCOC(=O)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1.
What is the InChIKey of ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate?
The InChIKey is JIKWXARRTJYCHT-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-2-25-19(22)18(21-10-14-24-15-11-21)17(16-6-4-3-5-7-16)20-8-12-23-13-9-20/h3-7,17-18H,2,8-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate?
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate has a molecular weight of 348.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate is sourced from PubChem (CID 680324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).