ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate

C13H18NO4P — CID 135171907

IUPACethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(P)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18NO4P/c1-4-18-12(15)8-13(2,3)9-5-6-11(19)10(7-9)14(16)17/h5-7H,4,8,19H2,1-3H3
InChIKeyXZBDGWHVSXTBQE-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.33
Rot. Bonds5

About ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate

ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate (PubChem CID 135171907) has the molecular formula C13H18NO4P and a molecular weight of 283.26 g/mol. Its IUPAC name is ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
PubChem CID135171907
Molecular FormulaC13H18NO4P
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Nameethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(P)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18NO4P/c1-4-18-12(15)8-13(2,3)9-5-6-11(19)10(7-9)14(16)17/h5-7H,4,8,19H2,1-3H3
InChIKeyXZBDGWHVSXTBQE-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)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

ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate
CID 122587581
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate
CID 10761490
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
CID 122587405
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
CID 55071355
ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate
CID 122587612

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate?
The IUPAC name of ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate (CID 135171907) is ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate.
What is the SMILES notation for ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate?
The canonical SMILES for ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate is CCOC(=O)CC(C)(C)c1ccc(P)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate?
The InChIKey is XZBDGWHVSXTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO4P/c1-4-18-12(15)8-13(2,3)9-5-6-11(19)10(7-9)14(16)17/h5-7H,4,8,19H2,1-3H3.
What are the key properties of ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate?
ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate has a molecular weight of 283.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate is sourced from PubChem (CID 135171907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).