ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate

C19H20N2O5 — CID 7310583

IUPACethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C19H20N2O5/c1-3-26-18(22)12-17(14-9-7-13(2)8-10-14)20-19(23)15-5-4-6-16(11-15)21(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyFDUQUNHEFYIJLG-QGZVFWFLSA-N
MW356.38 g/mol
LogP3.33
Rot. Bonds7

About ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate

ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 7310583) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
PubChem CID7310583
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nameethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIInChI=1S/C19H20N2O5/c1-3-26-18(22)12-17(14-9-7-13(2)8-10-14)20-19(23)15-5-4-6-16(11-15)21(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyFDUQUNHEFYIJLG-QGZVFWFLSA-N
XLogP3.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.33
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'}

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Related Compounds

methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310480
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate (CID 7310583) is ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate is CCOC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is FDUQUNHEFYIJLG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-26-18(22)12-17(14-9-7-13(2)8-10-14)20-19(23)15-5-4-6-16(11-15)21(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,23)/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate?
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 356.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 7310583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).