methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C13H21FN4O2 — CID 123594788

IUPACmethyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(CN=[N+]=[N-])CC2CCC1N2CCCF
InChIInChI=1S/C13H21FN4O2/c1-20-13(19)12-9(8-16-17-15)7-10-3-4-11(12)18(10)6-2-5-14/h9-12H,2-8H2,1H3
InChIKeyKQHYOOFJPLEBFE-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.30
Rot. Bonds6

About methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123594788) has the molecular formula C13H21FN4O2 and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123594788
Molecular FormulaC13H21FN4O2
Molecular Weight284.33 g/mol
Exact Mass284.16
IUPAC Namemethyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(CN=[N+]=[N-])CC2CCC1N2CCCF
InChIInChI=1S/C13H21FN4O2/c1-20-13(19)12-9(8-16-17-15)7-10-3-4-11(12)18(10)6-2-5-14/h9-12H,2-8H2,1H3
InChIKeyKQHYOOFJPLEBFE-UHFFFAOYSA-N
XLogP2.30
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.30
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'}

Analyze methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl 8-(3-fluoropropyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18714484
methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59077215
methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne
CID 160523197
methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91118420
methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 147211487
(111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10938270
methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 133065450
magnesium;hydride;methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-trimethylsilylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;methyl (1R,2S,3S,5S)-8-methyl-3-(4-trimethylsilylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl (1R,2S,3S,5S)-3-(4-trimethylsilylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;trimethyl-(4-methylphenyl)silane;hydroiodide
CID 158988324
methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679961
methyl (4R)-3-hydroxy-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 126703914
methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10354317
methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 130356638

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 123594788) is methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(CN=[N+]=[N-])CC2CCC1N2CCCF.
What is the InChIKey of methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KQHYOOFJPLEBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-20-13(19)12-9(8-16-17-15)7-10-3-4-11(12)18(10)6-2-5-14/h9-12H,2-8H2,1H3.
What are the key properties of methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 284.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123594788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).