3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene

C17H21FN4O3 — CID 89225106

IUPAC3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESCO[C@H](c1ccc(C2=NOC3(CCOCC3)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C17H21FN4O3/c1-23-16(15(11-18)20-22-19)13-4-2-12(3-5-13)14-10-17(25-21-14)6-8-24-9-7-17/h2-5,15-16H,6-11H2,1H3/t15-,16-/m1/s1
InChIKeyZLSCCJCFPPRFLI-HZPDHXFCSA-N
MW348.38 g/mol
LogP3.70
Rot. Bonds6

About 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 89225106) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
PubChem CID89225106
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESCO[C@H](c1ccc(C2=NOC3(CCOCC3)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C17H21FN4O3/c1-23-16(15(11-18)20-22-19)13-4-2-12(3-5-13)14-10-17(25-21-14)6-8-24-9-7-17/h2-5,15-16H,6-11H2,1H3/t15-,16-/m1/s1
InChIKeyZLSCCJCFPPRFLI-HZPDHXFCSA-N
XLogP3.70
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene (CID 89225106) is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene is CO[C@H](c1ccc(C2=NOC3(CCOCC3)C2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is ZLSCCJCFPPRFLI-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-23-16(15(11-18)20-22-19)13-4-2-12(3-5-13)14-10-17(25-21-14)6-8-24-9-7-17/h2-5,15-16H,6-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 348.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 89225106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).