4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid

C18H21N3O8 — CID 71548890

IUPAC4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid
SMILESNC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17N3O4.C4H4O4/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;5-3(6)1-2-4(7)8/h1-4,12H,5-9,15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeyXYBTVASYJLRQEI-GYDOPSIJSA-N
MW407.38 g/mol
LogP0.05
Rot. Bonds5

About 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid

4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid (PubChem CID 71548890) has the molecular formula C18H21N3O8 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid
PubChem CID71548890
Molecular FormulaC18H21N3O8
Molecular Weight407.38 g/mol
Exact Mass407.13
IUPAC Name4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid
SMILESNC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17N3O4.C4H4O4/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;5-3(6)1-2-4(7)8/h1-4,12H,5-9,15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKeyXYBTVASYJLRQEI-GYDOPSIJSA-N
XLogP0.05
TPSA159.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[5-(bromomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 72946753
4-[4-[(5R)-5-(bromomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 89158708
4-[3-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-5-fluorophenyl]morpholin-3-one
CID 141387165
4-[4-[5-[(hydroxymethylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 122625984
4-[4-[(5S)-2-oxo-5-(3-phenylpropyl)-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 158701330
4-[4-[5-[(benzylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 71272776
(5S)-5-(aminomethyl)-3-[4-(3-hydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135215945
4-[4-[5-(aminomethyl)-2-hydroxy-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one
CID 123323999
benzyl N-methyl-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate
CID 139419850
4-fluoro-N-[[2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]benzamide
CID 21027199
(5S)-5-(aminomethyl)-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 115056869
4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzamide
CID 175803957

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid?
The IUPAC name of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid (CID 71548890) is 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid?
The canonical SMILES for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid is NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid?
The InChIKey is XYBTVASYJLRQEI-GYDOPSIJSA-N. The full InChI is InChI=1S/C14H17N3O4.C4H4O4/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;5-3(6)1-2-4(7)8/h1-4,12H,5-9,15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1.
What are the key properties of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid?
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid has a molecular weight of 407.38 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 71548890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).