tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate

C25H24FN3O2 — CID 134838494

IUPACtert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C25H24FN3O2/c1-25(2,3)31-24(30)29-23(17-8-11-19(26)12-9-17)21-13-10-16-6-4-5-7-20(16)22(21)18(14-27)15-28/h4-9,11-12,21,23H,10,13H2,1-3H3,(H,29,30)/t21-,23+/m1/s1
InChIKeyHBHILBZYZRDXQN-GGAORHGYSA-N
MW417.48 g/mol
LogP5.45
Rot. Bonds3

About tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate

tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate (PubChem CID 134838494) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate
PubChem CID134838494
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Nametert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C25H24FN3O2/c1-25(2,3)31-24(30)29-23(17-8-11-19(26)12-9-17)21-13-10-16-6-4-5-7-20(16)22(21)18(14-27)15-28/h4-9,11-12,21,23H,10,13H2,1-3H3,(H,29,30)/t21-,23+/m1/s1
InChIKeyHBHILBZYZRDXQN-GGAORHGYSA-N
XLogP5.45
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate (CID 134838494) is tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate?
The InChIKey is HBHILBZYZRDXQN-GGAORHGYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-25(2,3)31-24(30)29-23(17-8-11-19(26)12-9-17)21-13-10-16-6-4-5-7-20(16)22(21)18(14-27)15-28/h4-9,11-12,21,23H,10,13H2,1-3H3,(H,29,30)/t21-,23+/m1/s1.
What are the key properties of tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate has a molecular weight of 417.48 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 134838494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).