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

C13H18FN5O2 — CID 59154871

IUPAC2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide
SMILESCO[C@H](c1ccc(CNCC(N)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H18FN5O2/c1-21-13(11(6-14)18-19-16)10-4-2-9(3-5-10)7-17-8-12(15)20/h2-5,11,13,17H,6-8H2,1H3,(H2,15,20)/t11-,13-/m1/s1
InChIKeyHEVDUBGVKUXAEC-DGCLKSJQSA-N
MW295.32 g/mol
LogP1.60
Rot. Bonds9

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

2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide (PubChem CID 59154871) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide.

Molecular Properties

Compound Name2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide
PubChem CID59154871
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide
SMILESCO[C@H](c1ccc(CNCC(N)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H18FN5O2/c1-21-13(11(6-14)18-19-16)10-4-2-9(3-5-10)7-17-8-12(15)20/h2-5,11,13,17H,6-8H2,1H3,(H2,15,20)/t11-,13-/m1/s1
InChIKeyHEVDUBGVKUXAEC-DGCLKSJQSA-N
XLogP1.60
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide?
The IUPAC name of 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide (CID 59154871) is 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide.
What is the SMILES notation for 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide?
The canonical SMILES for 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide is CO[C@H](c1ccc(CNCC(N)=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide?
The InChIKey is HEVDUBGVKUXAEC-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H18FN5O2/c1-21-13(11(6-14)18-19-16)10-4-2-9(3-5-10)7-17-8-12(15)20/h2-5,11,13,17H,6-8H2,1H3,(H2,15,20)/t11-,13-/m1/s1.
What are the key properties of 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide?
2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide has a molecular weight of 295.32 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methylamino]acetamide is sourced from PubChem (CID 59154871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).