propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate

C12H15NO5 — CID 125473919

IUPACpropan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
SMILESCC(C)OC(=O)[C@@](O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO5/c1-9(2)18-11(14)12(15,8-13(16)17)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3/t12-/m1/s1
InChIKeyDGDRJMQTHURMBN-GFCCVEGCSA-N
MW253.25 g/mol
LogP1.10
Rot. Bonds5

About propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate

propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate (PubChem CID 125473919) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
PubChem CID125473919
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namepropan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
SMILESCC(C)OC(=O)[C@@](O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO5/c1-9(2)18-11(14)12(15,8-13(16)17)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3/t12-/m1/s1
InChIKeyDGDRJMQTHURMBN-GFCCVEGCSA-N
XLogP1.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
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'}

Analyze propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate 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

benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
1-chloro-2-nitro-1-phenylethanol
CID 174781178
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
CID 135017611
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate
CID 101379532
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
(2-oxo-2-propan-2-yloxyethyl) 2-hydroxy-2-phenylpropanoate
CID 54462565

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate (CID 125473919) is propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate is CC(C)OC(=O)[C@@](O)(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate?
The InChIKey is DGDRJMQTHURMBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO5/c1-9(2)18-11(14)12(15,8-13(16)17)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3/t12-/m1/s1.
What are the key properties of propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate?
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate has a molecular weight of 253.25 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate is sourced from PubChem (CID 125473919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).