methyl 4-[4-(1-azidopropyl)phenyl]butanoate

C14H19N3O2 — CID 10635156

IUPACmethyl 4-[4-(1-azidopropyl)phenyl]butanoate
SMILESCCC(N=[N+]=[N-])c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C14H19N3O2/c1-3-13(16-17-15)12-9-7-11(8-10-12)5-4-6-14(18)19-2/h7-10,13H,3-6H2,1-2H3
InChIKeyFOMAKWOPZCTFGK-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.94
Rot. Bonds7

About methyl 4-[4-(1-azidopropyl)phenyl]butanoate

methyl 4-[4-(1-azidopropyl)phenyl]butanoate (PubChem CID 10635156) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 4-[4-(1-azidopropyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-azidopropyl)phenyl]butanoate
PubChem CID10635156
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 4-[4-(1-azidopropyl)phenyl]butanoate
SMILESCCC(N=[N+]=[N-])c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C14H19N3O2/c1-3-13(16-17-15)12-9-7-11(8-10-12)5-4-6-14(18)19-2/h7-10,13H,3-6H2,1-2H3
InChIKeyFOMAKWOPZCTFGK-UHFFFAOYSA-N
XLogP3.94
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.94
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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Related Compounds

methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
CID 10733679
methyl 4-[4-[azido-(4-fluorophenyl)methyl]phenyl]butanoate
CID 10592303
methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate
CID 10591279
methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate
CID 10639906
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
CID 10732631
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-azidopropyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-azidopropyl)phenyl]butanoate (CID 10635156) is methyl 4-[4-(1-azidopropyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-azidopropyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-azidopropyl)phenyl]butanoate is CCC(N=[N+]=[N-])c1ccc(CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(1-azidopropyl)phenyl]butanoate?
The InChIKey is FOMAKWOPZCTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-13(16-17-15)12-9-7-11(8-10-12)5-4-6-14(18)19-2/h7-10,13H,3-6H2,1-2H3.
What are the key properties of methyl 4-[4-(1-azidopropyl)phenyl]butanoate?
methyl 4-[4-(1-azidopropyl)phenyl]butanoate has a molecular weight of 261.32 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-azidopropyl)phenyl]butanoate is sourced from PubChem (CID 10635156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).