4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine

C15H19FN4O — CID 59155039

IUPAC4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCO[C@H](c1ccc(C2=CCNCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H19FN4O/c1-21-15(14(10-16)19-20-17)13-4-2-11(3-5-13)12-6-8-18-9-7-12/h2-6,14-15,18H,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyZKVYDTBOZYGMCU-HUUCEWRRSA-N
MW290.34 g/mol
LogP3.40
Rot. Bonds6

About 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine

4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 59155039) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID59155039
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCO[C@H](c1ccc(C2=CCNCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H19FN4O/c1-21-15(14(10-16)19-20-17)13-4-2-11(3-5-13)12-6-8-18-9-7-12/h2-6,14-15,18H,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyZKVYDTBOZYGMCU-HUUCEWRRSA-N
XLogP3.40
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine (CID 59155039) is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine is CO[C@H](c1ccc(C2=CCNCC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is ZKVYDTBOZYGMCU-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-21-15(14(10-16)19-20-17)13-4-2-11(3-5-13)12-6-8-18-9-7-12/h2-6,14-15,18H,7-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine?
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 290.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 59155039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).