4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one

C13H17N3O2 — CID 59515495

IUPAC4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one
SMILESO=C1COCCN1c1ccc(NC[C@H]2CN2)cc1
InChIInChI=1S/C13H17N3O2/c17-13-9-18-6-5-16(13)12-3-1-10(2-4-12)14-7-11-8-15-11/h1-4,11,14-15H,5-9H2/t11-/m0/s1
InChIKeyDBYSQHCFHGNSHS-NSHDSACASA-N
MW247.30 g/mol
LogP0.43
Rot. Bonds4

About 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one

4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one (PubChem CID 59515495) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one
PubChem CID59515495
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one
SMILESO=C1COCCN1c1ccc(NC[C@H]2CN2)cc1
InChIInChI=1S/C13H17N3O2/c17-13-9-18-6-5-16(13)12-3-1-10(2-4-12)14-7-11-8-15-11/h1-4,11,14-15H,5-9H2/t11-/m0/s1
InChIKeyDBYSQHCFHGNSHS-NSHDSACASA-N
XLogP0.43
TPSA63.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
4-[4-(3-hydroxypropylamino)phenyl]morpholin-3-one
CID 163448135
4-[4-[[(2S)-2-hydroxybutyl]amino]phenyl]morpholin-3-one
CID 59515485
4-[4-[(3-amino-2-hydroxypropyl)amino]phenyl]morpholin-3-one;hydrochloride
CID 70873276
4-[4-(propan-2-ylamino)phenyl]morpholin-3-one
CID 70327069
2-[2-hydroxy-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl]isoindole-1,3-dione
CID 174863982
bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate
CID 118377688
2-cyano-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 168524282
7,16-diphenyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 12887277
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride
CID 161499223
5-oxo-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 110665423

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one?
The IUPAC name of 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one (CID 59515495) is 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one?
The canonical SMILES for 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one is O=C1COCCN1c1ccc(NC[C@H]2CN2)cc1.
What is the InChIKey of 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one?
The InChIKey is DBYSQHCFHGNSHS-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2/c17-13-9-18-6-5-16(13)12-3-1-10(2-4-12)14-7-11-8-15-11/h1-4,11,14-15H,5-9H2/t11-/m0/s1.
What are the key properties of 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one?
4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one has a molecular weight of 247.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one is sourced from PubChem (CID 59515495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).