3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione

C14H13FN4O3 — CID 71066513

IUPAC3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione
SMILESCO[C@H](c1ccc(-c2c(N)c(=O)c2=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H13FN4O3/c1-22-14(9(6-15)18-19-17)8-4-2-7(3-5-8)10-11(16)13(21)12(10)20/h2-5,9,14H,6,16H2,1H3/t9-,14-/m1/s1
InChIKeyZDNWVTVTEAEWEN-YMTOWFKASA-N
MW304.28 g/mol
LogP1.87
Rot. Bonds6

About 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione

3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione (PubChem CID 71066513) has the molecular formula C14H13FN4O3 and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione
PubChem CID71066513
Molecular FormulaC14H13FN4O3
Molecular Weight304.28 g/mol
Exact Mass304.10
IUPAC Name3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione
SMILESCO[C@H](c1ccc(-c2c(N)c(=O)c2=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H13FN4O3/c1-22-14(9(6-15)18-19-17)8-4-2-7(3-5-8)10-11(16)13(21)12(10)20/h2-5,9,14H,6,16H2,1H3/t9-,14-/m1/s1
InChIKeyZDNWVTVTEAEWEN-YMTOWFKASA-N
XLogP1.87
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.87
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 59154848
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzamide
CID 59155110
methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate
CID 59155129
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide
CID 71066439
methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate
CID 71066447
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 71066485
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]ethanone
CID 71066532
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2,2,2-trifluoroethanone
CID 71066548
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde
CID 90088036
4-(2-Amino-3-fluoro-1-methoxypropyl)benzaldehyde
CID 129313516
4-[(1R)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 134395428
3-Amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione
CID 145467304

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione (CID 71066513) is 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione is CO[C@H](c1ccc(-c2c(N)c(=O)c2=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione?
The InChIKey is ZDNWVTVTEAEWEN-YMTOWFKASA-N. The full InChI is InChI=1S/C14H13FN4O3/c1-22-14(9(6-15)18-19-17)8-4-2-7(3-5-8)10-11(16)13(21)12(10)20/h2-5,9,14H,6,16H2,1H3/t9-,14-/m1/s1.
What are the key properties of 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione?
3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione has a molecular weight of 304.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71066513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).