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

C14H12FN3O4 — CID 71066485

IUPAC3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCO[C@H](c1ccc(-c2c(O)c(=O)c2=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H12FN3O4/c1-22-14(9(6-15)17-18-16)8-4-2-7(3-5-8)10-11(19)13(21)12(10)20/h2-5,9,14,19H,6H2,1H3/t9-,14-/m1/s1
InChIKeyZUDPCLRXAVOROH-YMTOWFKASA-N
MW305.27 g/mol
LogP1.99
Rot. Bonds6

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

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 71066485) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID71066485
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCO[C@H](c1ccc(-c2c(O)c(=O)c2=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H12FN3O4/c1-22-14(9(6-15)17-18-16)8-4-2-7(3-5-8)10-11(19)13(21)12(10)20/h2-5,9,14,19H,6H2,1H3/t9-,14-/m1/s1
InChIKeyZUDPCLRXAVOROH-YMTOWFKASA-N
XLogP1.99
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 51.99
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-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoic acid
CID 59154844
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 59154848
methyl 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzoate
CID 59155129
methyl 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]acetate
CID 71066447
3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione
CID 71066513
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
methyl 4-[(1R,2S)-2-azido-3-fluoro-1-hydroxypropyl]benzoate
CID 71066746
4-[(1R)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 134395428
3-[4-(2-Amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 145467661
methyl 4-[(1S,2S)-2-azido-1-hydroxy-3-oxobutyl]benzoate
CID 102234724

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 71066485) is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione is CO[C@H](c1ccc(-c2c(O)c(=O)c2=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is ZUDPCLRXAVOROH-YMTOWFKASA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-22-14(9(6-15)17-18-16)8-4-2-7(3-5-8)10-11(19)13(21)12(10)20/h2-5,9,14,19H,6H2,1H3/t9-,14-/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 305.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 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]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71066485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).