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

C14H19FN4O3S — CID 59154938

IUPAC1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine
SMILESCO[C@H](c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H19FN4O3S/c1-22-14(13(10-15)17-18-16)11-4-6-12(7-5-11)23(20,21)19-8-2-3-9-19/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyQVPSOYBXLZMZJV-ZIAGYGMSSA-N
MW342.40 g/mol
LogP2.81
Rot. Bonds7

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

1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine (PubChem CID 59154938) has the molecular formula C14H19FN4O3S and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine
PubChem CID59154938
Molecular FormulaC14H19FN4O3S
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine
SMILESCO[C@H](c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H19FN4O3S/c1-22-14(13(10-15)17-18-16)11-4-6-12(7-5-11)23(20,21)19-8-2-3-9-19/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyQVPSOYBXLZMZJV-ZIAGYGMSSA-N
XLogP2.81
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine (CID 59154938) is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine is CO[C@H](c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine?
The InChIKey is QVPSOYBXLZMZJV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H19FN4O3S/c1-22-14(13(10-15)17-18-16)11-4-6-12(7-5-11)23(20,21)19-8-2-3-9-19/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine?
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine has a molecular weight of 342.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 59154938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).