(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol

C13H19N2O5+ — CID 7378153

IUPAC(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCOCC1
InChIInChI=1S/C13H18N2O5/c16-11(9-14-5-7-19-8-6-14)10-20-13-4-2-1-3-12(13)15(17)18/h1-4,11,16H,5-10H2/p+1/t11-/m0/s1
InChIKeyAKSQZKFJUILAJZ-NSHDSACASA-O
MW283.30 g/mol
LogP-0.75
Rot. Bonds6

About (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol

(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 7378153) has the molecular formula C13H19N2O5+ and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol
PubChem CID7378153
Molecular FormulaC13H19N2O5+
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCOCC1
InChIInChI=1S/C13H18N2O5/c16-11(9-14-5-7-19-8-6-14)10-20-13-4-2-1-3-12(13)15(17)18/h1-4,11,16H,5-10H2/p+1/t11-/m0/s1
InChIKeyAKSQZKFJUILAJZ-NSHDSACASA-O
XLogP-0.75
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555
(2S)-1-(2-fluorophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 2330413
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
1-[2-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]ethanone
CID 7187819
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide
CID 7429809
(2S)-1-(2,6-dimethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7542734
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide
CID 6926944
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969

Frequently Asked Questions

What is the IUPAC name of (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol (CID 7378153) is (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCOCC1.
What is the InChIKey of (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is AKSQZKFJUILAJZ-NSHDSACASA-O. The full InChI is InChI=1S/C13H18N2O5/c16-11(9-14-5-7-19-8-6-14)10-20-13-4-2-1-3-12(13)15(17)18/h1-4,11,16H,5-10H2/p+1/t11-/m0/s1.
What are the key properties of (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol?
(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 283.30 g/mol, XLogP of -0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 7378153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).