(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol

C11H16N2O5 — CID 97170776

IUPAC(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNC[C@@H](O)CO)cc1
InChIInChI=1S/C11H16N2O5/c14-7-10(15)5-12-6-11(16)8-1-3-9(4-2-8)13(17)18/h1-4,10-12,14-16H,5-7H2/t10-,11+/m1/s1
InChIKeyDOASXPUDFCLNMD-MNOVXSKESA-N
MW256.26 g/mol
LogP-0.43
Rot. Bonds7

About (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol

(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol (PubChem CID 97170776) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
PubChem CID97170776
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNC[C@@H](O)CO)cc1
InChIInChI=1S/C11H16N2O5/c14-7-10(15)5-12-6-11(16)8-1-3-9(4-2-8)13(17)18/h1-4,10-12,14-16H,5-7H2/t10-,11+/m1/s1
InChIKeyDOASXPUDFCLNMD-MNOVXSKESA-N
XLogP-0.43
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
CID 78953766
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
CID 106292535
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 106401324

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol?
The IUPAC name of (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol (CID 97170776) is (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol is O=[N+]([O-])c1ccc([C@@H](O)CNC[C@@H](O)CO)cc1.
What is the InChIKey of (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol?
The InChIKey is DOASXPUDFCLNMD-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16N2O5/c14-7-10(15)5-12-6-11(16)8-1-3-9(4-2-8)13(17)18/h1-4,10-12,14-16H,5-7H2/t10-,11+/m1/s1.
What are the key properties of (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol?
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol has a molecular weight of 256.26 g/mol, XLogP of -0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol is sourced from PubChem (CID 97170776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).