ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate

C15H20N2O6 — CID 5105289

IUPACethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CC
InChIInChI=1S/C15H20N2O6/c1-4-14(18)16-11(15(19)23-5-2)8-10-6-7-13(22-3)12(9-10)17(20)21/h6-7,9,11H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyQOOOKRFYWXCNKD-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.60
Rot. Bonds8

About ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate

ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate (PubChem CID 5105289) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
PubChem CID5105289
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CC
InChIInChI=1S/C15H20N2O6/c1-4-14(18)16-11(15(19)23-5-2)8-10-6-7-13(22-3)12(9-10)17(20)21/h6-7,9,11H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyQOOOKRFYWXCNKD-UHFFFAOYSA-N
XLogP1.60
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid
CID 69144223
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate (CID 5105289) is ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate is CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CC.
What is the InChIKey of ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate?
The InChIKey is QOOOKRFYWXCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-4-14(18)16-11(15(19)23-5-2)8-10-6-7-13(22-3)12(9-10)17(20)21/h6-7,9,11H,4-5,8H2,1-3H3,(H,16,18).
What are the key properties of ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate?
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate has a molecular weight of 324.33 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate is sourced from PubChem (CID 5105289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).