methyl 4-(4-aminohept-2-ynoyl)benzoate

C15H17NO3 — CID 155033598

IUPACmethyl 4-(4-aminohept-2-ynoyl)benzoate
SMILESCCCC(N)C#CC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H17NO3/c1-3-4-13(16)9-10-14(17)11-5-7-12(8-6-11)15(18)19-2/h5-8,13H,3-4,16H2,1-2H3
InChIKeyLMZCOWFQDWYGLE-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.79
Rot. Bonds4

About methyl 4-(4-aminohept-2-ynoyl)benzoate

methyl 4-(4-aminohept-2-ynoyl)benzoate (PubChem CID 155033598) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4-(4-aminohept-2-ynoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminohept-2-ynoyl)benzoate
PubChem CID155033598
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 4-(4-aminohept-2-ynoyl)benzoate
SMILESCCCC(N)C#CC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H17NO3/c1-3-4-13(16)9-10-14(17)11-5-7-12(8-6-11)15(18)19-2/h5-8,13H,3-4,16H2,1-2H3
InChIKeyLMZCOWFQDWYGLE-UHFFFAOYSA-N
XLogP1.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
CID 165344441
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
methyl 4-(pentan-2-ylcarbamoylamino)benzoate
CID 47039918

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminohept-2-ynoyl)benzoate?
The IUPAC name of methyl 4-(4-aminohept-2-ynoyl)benzoate (CID 155033598) is methyl 4-(4-aminohept-2-ynoyl)benzoate.
What is the SMILES notation for methyl 4-(4-aminohept-2-ynoyl)benzoate?
The canonical SMILES for methyl 4-(4-aminohept-2-ynoyl)benzoate is CCCC(N)C#CC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-aminohept-2-ynoyl)benzoate?
The InChIKey is LMZCOWFQDWYGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-4-13(16)9-10-14(17)11-5-7-12(8-6-11)15(18)19-2/h5-8,13H,3-4,16H2,1-2H3.
What are the key properties of methyl 4-(4-aminohept-2-ynoyl)benzoate?
methyl 4-(4-aminohept-2-ynoyl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminohept-2-ynoyl)benzoate is sourced from PubChem (CID 155033598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).