methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate

C14H19N3O2 — CID 134969262

IUPACmethyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(N=[N+]=[N-])C(C)C)cc1
InChIInChI=1S/C14H19N3O2/c1-9(2)13(16-17-15)12-7-5-11(6-8-12)10(3)14(18)19-4/h5-10,13H,1-4H3
InChIKeyOJMUIPRPRJNFAP-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate

methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate (PubChem CID 134969262) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate
PubChem CID134969262
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(N=[N+]=[N-])C(C)C)cc1
InChIInChI=1S/C14H19N3O2/c1-9(2)13(16-17-15)12-7-5-11(6-8-12)10(3)14(18)19-4/h5-10,13H,1-4H3
InChIKeyOJMUIPRPRJNFAP-UHFFFAOYSA-N
XLogP3.97
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-azido-2-methylpropyl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate (CID 134969262) is methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate is COC(=O)C(C)c1ccc(C(N=[N+]=[N-])C(C)C)cc1.
What is the InChIKey of methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate?
The InChIKey is OJMUIPRPRJNFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(2)13(16-17-15)12-7-5-11(6-8-12)10(3)14(18)19-4/h5-10,13H,1-4H3.
What are the key properties of methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate?
methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate has a molecular weight of 261.32 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-azido-2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 134969262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).