methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate

C14H21N7O2 — CID 59345519

IUPACmethyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1C1(NCCCn2ccnc2)CCC1
InChIInChI=1S/C14H21N7O2/c1-23-12(22)10-21-13(17-18-19-21)14(4-2-5-14)16-6-3-8-20-9-7-15-11-20/h7,9,11,16H,2-6,8,10H2,1H3
InChIKeyVQZPQJIRWXPLOE-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.10
Rot. Bonds8

About methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate

methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate (PubChem CID 59345519) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate
PubChem CID59345519
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Namemethyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1C1(NCCCn2ccnc2)CCC1
InChIInChI=1S/C14H21N7O2/c1-23-12(22)10-21-13(17-18-19-21)14(4-2-5-14)16-6-3-8-20-9-7-15-11-20/h7,9,11,16H,2-6,8,10H2,1H3
InChIKeyVQZPQJIRWXPLOE-UHFFFAOYSA-N
XLogP0.10
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate (CID 59345519) is methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1C1(NCCCn2ccnc2)CCC1.
What is the InChIKey of methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate?
The InChIKey is VQZPQJIRWXPLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-23-12(22)10-21-13(17-18-19-21)14(4-2-5-14)16-6-3-8-20-9-7-15-11-20/h7,9,11,16H,2-6,8,10H2,1H3.
What are the key properties of methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate?
methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate has a molecular weight of 319.37 g/mol, XLogP of 0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-(3-imidazol-1-ylpropylamino)cyclobutyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 59345519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).