ethyl (2S)-2-(4-nitrophenoxy)butanoate

C12H15NO5 — CID 95358569

IUPACethyl (2S)-2-(4-nitrophenoxy)butanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5/c1-3-11(12(14)17-4-2)18-10-7-5-9(6-8-10)13(15)16/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyNZSZBYKHXVLPBS-NSHDSACASA-N
MW253.25 g/mol
LogP2.32
Rot. Bonds6

About ethyl (2S)-2-(4-nitrophenoxy)butanoate

ethyl (2S)-2-(4-nitrophenoxy)butanoate (PubChem CID 95358569) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl (2S)-2-(4-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-nitrophenoxy)butanoate
PubChem CID95358569
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl (2S)-2-(4-nitrophenoxy)butanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5/c1-3-11(12(14)17-4-2)18-10-7-5-9(6-8-10)13(15)16/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyNZSZBYKHXVLPBS-NSHDSACASA-N
XLogP2.32
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
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 ethyl (2S)-2-(4-nitrophenoxy)butanoate 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

(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
2-(4-nitrophenoxy)-1-phenylbutan-1-one
CID 61031389
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
CID 121451855

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-nitrophenoxy)butanoate?
The IUPAC name of ethyl (2S)-2-(4-nitrophenoxy)butanoate (CID 95358569) is ethyl (2S)-2-(4-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl (2S)-2-(4-nitrophenoxy)butanoate?
The canonical SMILES for ethyl (2S)-2-(4-nitrophenoxy)butanoate is CCOC(=O)[C@H](CC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S)-2-(4-nitrophenoxy)butanoate?
The InChIKey is NZSZBYKHXVLPBS-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-11(12(14)17-4-2)18-10-7-5-9(6-8-10)13(15)16/h5-8,11H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-nitrophenoxy)butanoate?
ethyl (2S)-2-(4-nitrophenoxy)butanoate has a molecular weight of 253.25 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-nitrophenoxy)butanoate is sourced from PubChem (CID 95358569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).