ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate

C21H26N2O4 — CID 101092113

IUPACethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Nc1ccccc1O)[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H26N2O4/c1-2-27-21(25)19(22-17-10-6-7-11-18(17)24)20(16-8-4-3-5-9-16)23-12-14-26-15-13-23/h3-11,19-20,22,24H,2,12-15H2,1H3/t19-,20+/m0/s1
InChIKeyCERSOKXBTFKMPR-VQTJNVASSA-N
MW370.45 g/mol
LogP2.81
Rot. Bonds7

About ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate

ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate (PubChem CID 101092113) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate
PubChem CID101092113
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Nc1ccccc1O)[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H26N2O4/c1-2-27-21(25)19(22-17-10-6-7-11-18(17)24)20(16-8-4-3-5-9-16)23-12-14-26-15-13-23/h3-11,19-20,22,24H,2,12-15H2,1H3/t19-,20+/m0/s1
InChIKeyCERSOKXBTFKMPR-VQTJNVASSA-N
XLogP2.81
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
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 (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92759233
ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
CID 110286950
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)but-2-ynamide
CID 146098369
5-methyl-N-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 3963324
5-methyl-N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2510668
(2S,3S)-2-hydroxy-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 1481632
ethyl (2S)-2-morpholin-4-yl-2-pyridin-4-ylacetate
CID 124585393
1-morpholin-4-yl-1-phenylheptan-2-one
CID 102574890

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate (CID 101092113) is ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate is CCOC(=O)[C@@H](Nc1ccccc1O)[C@@H](c1ccccc1)N1CCOCC1.
What is the InChIKey of ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate?
The InChIKey is CERSOKXBTFKMPR-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-27-21(25)19(22-17-10-6-7-11-18(17)24)20(16-8-4-3-5-9-16)23-12-14-26-15-13-23/h3-11,19-20,22,24H,2,12-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate?
ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate has a molecular weight of 370.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(2-hydroxyanilino)-3-morpholin-4-yl-3-phenylpropanoate is sourced from PubChem (CID 101092113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).