propyl 3-[(4-nitrobenzoyl)amino]propanoate

C13H16N2O5 — CID 9265621

IUPACpropyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCCCOC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-2-9-20-12(16)7-8-14-13(17)10-3-5-11(6-4-10)15(18)19/h3-6H,2,7-9H2,1H3,(H,14,17)
InChIKeyMOTBZAVTBZYSKE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.67
Rot. Bonds7

About propyl 3-[(4-nitrobenzoyl)amino]propanoate

propyl 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 9265621) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is propyl 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namepropyl 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID9265621
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namepropyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCCCOC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-2-9-20-12(16)7-8-14-13(17)10-3-5-11(6-4-10)15(18)19/h3-6H,2,7-9H2,1H3,(H,14,17)
InChIKeyMOTBZAVTBZYSKE-UHFFFAOYSA-N
XLogP1.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.67
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

(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 7698716
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 8936956
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of propyl 3-[(4-nitrobenzoyl)amino]propanoate (CID 9265621) is propyl 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for propyl 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for propyl 3-[(4-nitrobenzoyl)amino]propanoate is CCCOC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propyl 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is MOTBZAVTBZYSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-9-20-12(16)7-8-14-13(17)10-3-5-11(6-4-10)15(18)19/h3-6H,2,7-9H2,1H3,(H,14,17).
What are the key properties of propyl 3-[(4-nitrobenzoyl)amino]propanoate?
propyl 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 280.28 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 9265621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).