tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate

C23H22FN3O2 — CID 102469522

IUPACtert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=C(C#N)C#N)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H22FN3O2/c1-23(2,3)29-22(28)27-21(17-7-5-4-6-8-17)13-20(18(14-25)15-26)16-9-11-19(24)12-10-16/h4-12,21H,13H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyDGQQEYQBZKMGKS-OAQYLSRUSA-N
MW391.45 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate

tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate (PubChem CID 102469522) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate
PubChem CID102469522
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=C(C#N)C#N)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H22FN3O2/c1-23(2,3)29-22(28)27-21(17-7-5-4-6-8-17)13-20(18(14-25)15-26)16-9-11-19(24)12-10-16/h4-12,21H,13H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyDGQQEYQBZKMGKS-OAQYLSRUSA-N
XLogP5.28
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate (CID 102469522) is tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate is CC(C)(C)OC(=O)N[C@H](CC(=C(C#N)C#N)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate?
The InChIKey is DGQQEYQBZKMGKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-23(2,3)29-22(28)27-21(17-7-5-4-6-8-17)13-20(18(14-25)15-26)16-9-11-19(24)12-10-16/h4-12,21H,13H2,1-3H3,(H,27,28)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate?
tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate has a molecular weight of 391.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4,4-dicyano-3-(4-fluorophenyl)-1-phenylbut-3-enyl]carbamate is sourced from PubChem (CID 102469522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).