methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate

C14H18N2O5 — CID 2914683

IUPACmethyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-9(2)8-12(14(18)21-3)15-13(17)10-4-6-11(7-5-10)16(19)20/h4-7,9,12H,8H2,1-3H3,(H,15,17)
InChIKeyYALCHPSLBOUASK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.91
Rot. Bonds6

About methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate

methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate (PubChem CID 2914683) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate
PubChem CID2914683
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-9(2)8-12(14(18)21-3)15-13(17)10-4-6-11(7-5-10)16(19)20/h4-7,9,12H,8H2,1-3H3,(H,15,17)
InChIKeyYALCHPSLBOUASK-UHFFFAOYSA-N
XLogP1.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate (CID 2914683) is methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate?
The InChIKey is YALCHPSLBOUASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)8-12(14(18)21-3)15-13(17)10-4-6-11(7-5-10)16(19)20/h4-7,9,12H,8H2,1-3H3,(H,15,17).
What are the key properties of methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate?
methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate has a molecular weight of 294.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoate is sourced from PubChem (CID 2914683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).