1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine

C16H22FN5O2 — CID 89243446

IUPAC1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine
SMILESCO[C@H](c1ccc(C2=NO[C@H](CN(C)C)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H22FN5O2/c1-22(2)10-13-8-14(20-24-13)11-4-6-12(7-5-11)16(23-3)15(9-17)19-21-18/h4-7,13,15-16H,8-10H2,1-3H3/t13-,15+,16+/m0/s1
InChIKeyUFSMHWBVGZFQOU-NUEKZKHPSA-N
MW335.38 g/mol
LogP3.08
Rot. Bonds8

About 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine

1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine (PubChem CID 89243446) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine
PubChem CID89243446
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine
SMILESCO[C@H](c1ccc(C2=NO[C@H](CN(C)C)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H22FN5O2/c1-22(2)10-13-8-14(20-24-13)11-4-6-12(7-5-11)16(23-3)15(9-17)19-21-18/h4-7,13,15-16H,8-10H2,1-3H3/t13-,15+,16+/m0/s1
InChIKeyUFSMHWBVGZFQOU-NUEKZKHPSA-N
XLogP3.08
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.08
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 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine (CID 89243446) is 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine is CO[C@H](c1ccc(C2=NO[C@H](CN(C)C)C2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine?
The InChIKey is UFSMHWBVGZFQOU-NUEKZKHPSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-22(2)10-13-8-14(20-24-13)11-4-6-12(7-5-11)16(23-3)15(9-17)19-21-18/h4-7,13,15-16H,8-10H2,1-3H3/t13-,15+,16+/m0/s1.
What are the key properties of 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine?
1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine has a molecular weight of 335.38 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 89243446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).