3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole

C15H17FN4O3 — CID 89224869

IUPAC3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
SMILESCO[C@H](c1ccc(C2=NOC3COCC23)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H17FN4O3/c1-21-15(12(6-16)18-20-17)10-4-2-9(3-5-10)14-11-7-22-8-13(11)23-19-14/h2-5,11-13,15H,6-8H2,1H3/t11?,12-,13?,15-/m1/s1
InChIKeyBWKCQZHQFPLGPN-HNQLUHSGSA-N
MW320.32 g/mol
LogP2.77
Rot. Bonds6

About 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole (PubChem CID 89224869) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
PubChem CID89224869
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
SMILESCO[C@H](c1ccc(C2=NOC3COCC23)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H17FN4O3/c1-21-15(12(6-16)18-20-17)10-4-2-9(3-5-10)14-11-7-22-8-13(11)23-19-14/h2-5,11-13,15H,6-8H2,1H3/t11?,12-,13?,15-/m1/s1
InChIKeyBWKCQZHQFPLGPN-HNQLUHSGSA-N
XLogP2.77
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.77
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]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
The IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole (CID 89224869) is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
The canonical SMILES for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole is CO[C@H](c1ccc(C2=NOC3COCC23)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
The InChIKey is BWKCQZHQFPLGPN-HNQLUHSGSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-21-15(12(6-16)18-20-17)10-4-2-9(3-5-10)14-11-7-22-8-13(11)23-19-14/h2-5,11-13,15H,6-8H2,1H3/t11?,12-,13?,15-/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole?
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole has a molecular weight of 320.32 g/mol, XLogP of 2.77, 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]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole is sourced from PubChem (CID 89224869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).