ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate

C21H25NO3S — CID 101092115

IUPACethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](Sc1ccccc1)[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H25NO3S/c1-2-25-21(23)20(26-18-11-7-4-8-12-18)19(17-9-5-3-6-10-17)22-13-15-24-16-14-22/h3-12,19-20H,2,13-16H2,1H3/t19-,20+/m1/s1
InChIKeyANJOYAKMDYQFSB-UXHICEINSA-N
MW371.50 g/mol
LogP3.78
Rot. Bonds7

About ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate

ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate (PubChem CID 101092115) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate
PubChem CID101092115
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Nameethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](Sc1ccccc1)[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H25NO3S/c1-2-25-21(23)20(26-18-11-7-4-8-12-18)19(17-9-5-3-6-10-17)22-13-15-24-16-14-22/h3-12,19-20H,2,13-16H2,1H3/t19-,20+/m1/s1
InChIKeyANJOYAKMDYQFSB-UXHICEINSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(+/-)-threo-N-(2-Methylthiopene)methylphenidate
CID 52945836
(+/-)-threo-N-(3-Methylthiopene)methylphenidate
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CID 93233
[4-(Methylthio)phenyl](morpholin-4-yl)acetic acid
CID 43803324
N-nitroso-2,6-dicarbethoxy-3,5-diphenyltetrahydro-1,4-thiazine-1,1-dioxide
CID 76308089
Diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 127037653
Methyl 3-morpholin-4-YL-3-phenyl-propanoate
CID 418841
Methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate
CID 15462948
Methyl 3-morpholin-4-yl-3-phenylpropanoate;hydrochloride
CID 24190351
(2S)-3-phenyl-2-((2S)-1-((1S)-1-phenylethyl)piperidin-2-yl)propionate
CID 24180395
(3S)-3,4-dibenzylmorpholin-2-one
CID 51050415
ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
CID 56834413

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate?
The IUPAC name of ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate (CID 101092115) is ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate?
The canonical SMILES for ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate is CCOC(=O)[C@@H](Sc1ccccc1)[C@@H](c1ccccc1)N1CCOCC1.
What is the InChIKey of ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate?
The InChIKey is ANJOYAKMDYQFSB-UXHICEINSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-2-25-21(23)20(26-18-11-7-4-8-12-18)19(17-9-5-3-6-10-17)22-13-15-24-16-14-22/h3-12,19-20H,2,13-16H2,1H3/t19-,20+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate?
ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate has a molecular weight of 371.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate is sourced from PubChem (CID 101092115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).