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

C14H18FN5O2 — CID 89243444

IUPAC[(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
SMILESCO[C@H](c1ccc(C2=NO[C@@H](CN)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN5O2/c1-21-14(13(7-15)18-20-17)10-4-2-9(3-5-10)12-6-11(8-16)22-19-12/h2-5,11,13-14H,6-8,16H2,1H3/t11-,13-,14-/m1/s1
InChIKeyCLNQQCODOPLKIH-MRVWCRGKSA-N
MW307.33 g/mol
LogP2.47
Rot. Bonds7

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

[(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine (PubChem CID 89243444) has the molecular formula C14H18FN5O2 and a molecular weight of 307.33 g/mol. Its IUPAC name is [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine.

Molecular Properties

Compound Name[(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
PubChem CID89243444
Molecular FormulaC14H18FN5O2
Molecular Weight307.33 g/mol
Exact Mass307.14
IUPAC Name[(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
SMILESCO[C@H](c1ccc(C2=NO[C@@H](CN)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN5O2/c1-21-14(13(7-15)18-20-17)10-4-2-9(3-5-10)12-6-11(8-16)22-19-12/h2-5,11,13-14H,6-8,16H2,1H3/t11-,13-,14-/m1/s1
InChIKeyCLNQQCODOPLKIH-MRVWCRGKSA-N
XLogP2.47
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
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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Related Compounds

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methoxymethyl)benzene
CID 59154888
(E)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-N-methoxyethanimine
CID 59154892
(NE)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine
CID 59154930
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene
CID 59154958
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-3,6-dihydro-2H-pyran
CID 59154978
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide
CID 59155010
[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methanamine
CID 59155017
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine
CID 59155039
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanimine
CID 59155101
(NZ)-N-[1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethylidene]hydroxylamine
CID 59155180
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N'-hydroxybenzenecarboximidamide
CID 59155285
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 71066567

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The IUPAC name of [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine (CID 89243444) is [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine.
What is the SMILES notation for [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The canonical SMILES for [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine is CO[C@H](c1ccc(C2=NO[C@@H](CN)C2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The InChIKey is CLNQQCODOPLKIH-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H18FN5O2/c1-21-14(13(7-15)18-20-17)10-4-2-9(3-5-10)12-6-11(8-16)22-19-12/h2-5,11,13-14H,6-8,16H2,1H3/t11-,13-,14-/m1/s1.
What are the key properties of [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
[(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine has a molecular weight of 307.33 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine is sourced from PubChem (CID 89243444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).