3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione

C17H21FN2O2 — CID 54077577

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(NCc2ccc(F)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C17H21FN2O2/c1-10(17(2,3)4)20-14-13(15(21)16(14)22)19-9-11-5-7-12(18)8-6-11/h5-8,10,19-20H,9H2,1-4H3/t10-/m1/s1
InChIKeyMKUQICXHSLXLNU-SNVBAGLBSA-N
MW304.36 g/mol
LogP2.88
Rot. Bonds5

About 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 54077577) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID54077577
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(NCc2ccc(F)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C17H21FN2O2/c1-10(17(2,3)4)20-14-13(15(21)16(14)22)19-9-11-5-7-12(18)8-6-11/h5-8,10,19-20H,9H2,1-4H3/t10-/m1/s1
InChIKeyMKUQICXHSLXLNU-SNVBAGLBSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 54077577) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(NCc2ccc(F)cc2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is MKUQICXHSLXLNU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-10(17(2,3)4)20-14-13(15(21)16(14)22)19-9-11-5-7-12(18)8-6-11/h5-8,10,19-20H,9H2,1-4H3/t10-/m1/s1.
What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 304.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 54077577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).