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

C14H15FN2O3 — CID 145467304

IUPAC3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione
SMILESCOC(c1ccc(-c2c(N)c(=O)c2=O)cc1)C(N)CF
InChIInChI=1S/C14H15FN2O3/c1-20-14(9(16)6-15)8-4-2-7(3-5-8)10-11(17)13(19)12(10)18/h2-5,9,14H,6,16-17H2,1H3
InChIKeyGMERSPYFILAROW-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.52
Rot. Bonds5

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

3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione (PubChem CID 145467304) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione
PubChem CID145467304
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione
SMILESCOC(c1ccc(-c2c(N)c(=O)c2=O)cc1)C(N)CF
InChIInChI=1S/C14H15FN2O3/c1-20-14(9(16)6-15)8-4-2-7(3-5-8)10-11(17)13(19)12(10)18/h2-5,9,14H,6,16-17H2,1H3
InChIKeyGMERSPYFILAROW-UHFFFAOYSA-N
XLogP0.52
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate
CID 22669242
(2S,3S)-Methyl 2-amino-3-methoxy-3-(4-(trifluoromethyl)phenyl)propanoate
CID 57991933
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzaldehyde
CID 59154848
Methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 67089335
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-fluorobenzoate
CID 69320129
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-amino-3-fluoro-1-methoxypropyl]benzoate
CID 90088035
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzaldehyde
CID 90088036
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzoic acid
CID 90088110
4-(2-Amino-3-fluoro-1-methoxypropyl)benzaldehyde
CID 129313516

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione (CID 145467304) is 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione is COC(c1ccc(-c2c(N)c(=O)c2=O)cc1)C(N)CF.
What is the InChIKey of 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione?
The InChIKey is GMERSPYFILAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-20-14(9(16)6-15)8-4-2-7(3-5-8)10-11(17)13(19)12(10)18/h2-5,9,14H,6,16-17H2,1H3.
What are the key properties of 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione?
3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione has a molecular weight of 278.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 145467304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).