(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol

C17H23NO7 — CID 67598234

IUPAC(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
SMILESO=C(O)/C=C\C(=O)O.O[C@H](COC[C@H]1CNCCO1)c1ccccc1
InChIInChI=1S/C13H19NO3.C4H4O4/c15-13(11-4-2-1-3-5-11)10-16-9-12-8-14-6-7-17-12;5-3(6)1-2-4(7)8/h1-5,12-15H,6-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-;/m1./s1
InChIKeyXCTOPEMYUVHSHE-HICQKLBZSA-N
MW353.37 g/mol
LogP0.44
Rot. Bonds7

About (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol

(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol (PubChem CID 67598234) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
PubChem CID67598234
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
SMILESO=C(O)/C=C\C(=O)O.O[C@H](COC[C@H]1CNCCO1)c1ccccc1
InChIInChI=1S/C13H19NO3.C4H4O4/c15-13(11-4-2-1-3-5-11)10-16-9-12-8-14-6-7-17-12;5-3(6)1-2-4(7)8/h1-5,12-15H,6-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-;/m1./s1
InChIKeyXCTOPEMYUVHSHE-HICQKLBZSA-N
XLogP0.44
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol with MolForge

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Related Compounds

(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 57190648
(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)
CID 6449225
(1R)-2-[(2S)-morpholin-2-yl]-1-phenylethanol
CID 91338656
but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine
CID 70455106
but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol
CID 67597316
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
N-benzhydryl-2-morpholin-2-ylacetamide;hydrochloride
CID 119675556
(2S)-2-[[4-[[(2S)-morpholin-2-yl]methoxymethyl]phenyl]methoxymethyl]morpholine
CID 170603335
(R)-morpholin-2-yl(phenyl)methanol
CID 69108289
bis(morpholin-2-ylmethyl) (Z)-but-2-enedioate
CID 66662905
morpholin-2-ylmethyl N-benzylcarbamate
CID 107654723
1-(morpholin-2-ylmethoxy)ethanol;oxalic acid
CID 159817068

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol?
The IUPAC name of (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol (CID 67598234) is (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol?
The canonical SMILES for (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol is O=C(O)/C=C\C(=O)O.O[C@H](COC[C@H]1CNCCO1)c1ccccc1.
What is the InChIKey of (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol?
The InChIKey is XCTOPEMYUVHSHE-HICQKLBZSA-N. The full InChI is InChI=1S/C13H19NO3.C4H4O4/c15-13(11-4-2-1-3-5-11)10-16-9-12-8-14-6-7-17-12;5-3(6)1-2-4(7)8/h1-5,12-15H,6-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol?
(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol has a molecular weight of 353.37 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol is sourced from PubChem (CID 67598234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).