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

C14H19FN4O — CID 71066520

IUPAC2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine
SMILESCO[C@H](c1ccc(C2CCCN2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H19FN4O/c1-20-14(13(9-15)18-19-16)11-6-4-10(5-7-11)12-3-2-8-17-12/h4-7,12-14,17H,2-3,8-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeySPASIHAUEFIPMC-ILMHWDKJSA-N
MW278.33 g/mol
LogP3.45
Rot. Bonds6

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

2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine (PubChem CID 71066520) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine
PubChem CID71066520
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine
SMILESCO[C@H](c1ccc(C2CCCN2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H19FN4O/c1-20-14(13(9-15)18-19-16)11-6-4-10(5-7-11)12-3-2-8-17-12/h4-7,12-14,17H,2-3,8-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeySPASIHAUEFIPMC-ILMHWDKJSA-N
XLogP3.45
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.45
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 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine?
The IUPAC name of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine (CID 71066520) is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine.
What is the SMILES notation for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine?
The canonical SMILES for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine is CO[C@H](c1ccc(C2CCCN2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine?
The InChIKey is SPASIHAUEFIPMC-ILMHWDKJSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-20-14(13(9-15)18-19-16)11-6-4-10(5-7-11)12-3-2-8-17-12/h4-7,12-14,17H,2-3,8-9H2,1H3/t12?,13-,14-/m1/s1.
What are the key properties of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine?
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine has a molecular weight of 278.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine is sourced from PubChem (CID 71066520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).