methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate

C16H19N3O3 — CID 155930637

IUPACmethyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(N=[N+]=[N-])C2CCCC2=O)cc1
InChIInChI=1S/C16H19N3O3/c1-10(16(21)22-2)11-6-8-12(9-7-11)15(18-19-17)13-4-3-5-14(13)20/h6-10,13,15H,3-5H2,1-2H3
InChIKeyYAFZEECROZLMKT-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate

methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 155930637) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID155930637
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(N=[N+]=[N-])C2CCCC2=O)cc1
InChIInChI=1S/C16H19N3O3/c1-10(16(21)22-2)11-6-8-12(9-7-11)15(18-19-17)13-4-3-5-14(13)20/h6-10,13,15H,3-5H2,1-2H3
InChIKeyYAFZEECROZLMKT-UHFFFAOYSA-N
XLogP3.68
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 155930637) is methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate is COC(=O)C(C)c1ccc(C(N=[N+]=[N-])C2CCCC2=O)cc1.
What is the InChIKey of methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is YAFZEECROZLMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(16(21)22-2)11-6-8-12(9-7-11)15(18-19-17)13-4-3-5-14(13)20/h6-10,13,15H,3-5H2,1-2H3.
What are the key properties of methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate?
methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate has a molecular weight of 301.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[azido-(2-oxocyclopentyl)methyl]phenyl]propanoate is sourced from PubChem (CID 155930637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).