[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium

C11H15N2O5+ — CID 7331741

IUPAC[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)[C@H]([NH3+])[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-18-11(15)9(12)10(14)7-5-3-4-6-8(7)13(16)17/h3-6,9-10,14H,2,12H2,1H3/p+1/t9-,10-/m1/s1
InChIKeySRHXLTLYSOXDQI-NXEZZACHSA-O
MW255.25 g/mol
LogP-0.20
Rot. Bonds5

About [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium

[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium (PubChem CID 7331741) has the molecular formula C11H15N2O5+ and a molecular weight of 255.25 g/mol. Its IUPAC name is [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
PubChem CID7331741
Molecular FormulaC11H15N2O5+
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)[C@H]([NH3+])[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-18-11(15)9(12)10(14)7-5-3-4-6-8(7)13(16)17/h3-6,9-10,14H,2,12H2,1H3/p+1/t9-,10-/m1/s1
InChIKeySRHXLTLYSOXDQI-NXEZZACHSA-O
XLogP-0.20
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.20
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

ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
CID 102225566
ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
CID 89447303

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium (CID 7331741) is [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium is CCOC(=O)[C@H]([NH3+])[C@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium?
The InChIKey is SRHXLTLYSOXDQI-NXEZZACHSA-O. The full InChI is InChI=1S/C11H14N2O5/c1-2-18-11(15)9(12)10(14)7-5-3-4-6-8(7)13(16)17/h3-6,9-10,14H,2,12H2,1H3/p+1/t9-,10-/m1/s1.
What are the key properties of [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium?
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium has a molecular weight of 255.25 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 7331741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).